7G7

6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one

Created: 2016-10-19
Last modified:  2017-05-24

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count0
Bond Count88
Aromatic Bond Count18
2D diagram of 7G7
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Chemical Component Summary

Name6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
Systematic Name (OpenEye OEToolkits)6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
FormulaC34 H37 F N8 O3
Molecular Weight624.708
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
SMILESOpenEye OEToolkits2.0.6CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO
Canonical SMILESCACTVS3.385 CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO
InChIInChI1.03 InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)
InChIKeyInChI1.03 YPYHTXOIYCWSMJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71257642