10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C30H31FN6O4 — CID 58043726

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCOc1nccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C30H31FN6O4/c1-30(2)13-17-10-24-28(40)37(8-7-36(24)25(17)14-30)23-12-19(31)11-20(21(23)16-38)18-9-22(27(39)35(3)15-18)33-26-5-6-32-29(34-26)41-4/h5-6,9-12,15,38H,7-8,13-14,16H2,1-4H3,(H,32,33,34)
InChIKeySKUZQYJVFRSJRE-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.81
Rot. Bonds6

About 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 58043726) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID58043726
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCOc1nccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C30H31FN6O4/c1-30(2)13-17-10-24-28(40)37(8-7-36(24)25(17)14-30)23-12-19(31)11-20(21(23)16-38)18-9-22(27(39)35(3)15-18)33-26-5-6-32-29(34-26)41-4/h5-6,9-12,15,38H,7-8,13-14,16H2,1-4H3,(H,32,33,34)
InChIKeySKUZQYJVFRSJRE-UHFFFAOYSA-N
XLogP3.81
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 58043726) is 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is COc1nccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is SKUZQYJVFRSJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-30(2)13-17-10-24-28(40)37(8-7-36(24)25(17)14-30)23-12-19(31)11-20(21(23)16-38)18-9-22(27(39)35(3)15-18)33-26-5-6-32-29(34-26)41-4/h5-6,9-12,15,38H,7-8,13-14,16H2,1-4H3,(H,32,33,34).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 558.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[5-[(2-methoxypyrimidin-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 58043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).