4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one

C26H29FN8O2 — CID 167655642

IUPAC4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one
SMILESCOc1nc(-c2nc(Cc3ccc(N4CCNCCC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C26H29FN8O2/c1-15(2)35-16(3)31-25-21(35)12-20(32-26(25)37-4)24-19(27)14-30-22(33-24)11-17-5-6-18(13-29-17)34-10-9-28-8-7-23(34)36/h5-6,12-15,28H,7-11H2,1-4H3
InChIKeyRFGPEKVFLOGCTE-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.24
Rot. Bonds6

About 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one

4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one (PubChem CID 167655642) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one
PubChem CID167655642
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one
SMILESCOc1nc(-c2nc(Cc3ccc(N4CCNCCC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C26H29FN8O2/c1-15(2)35-16(3)31-25-21(35)12-20(32-26(25)37-4)24-19(27)14-30-22(33-24)11-17-5-6-18(13-29-17)34-10-9-28-8-7-23(34)36/h5-6,12-15,28H,7-11H2,1-4H3
InChIKeyRFGPEKVFLOGCTE-UHFFFAOYSA-N
XLogP3.24
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one (CID 167655642) is 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one is COc1nc(-c2nc(Cc3ccc(N4CCNCCC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C.
What is the InChIKey of 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one?
The InChIKey is RFGPEKVFLOGCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-15(2)35-16(3)31-25-21(35)12-20(32-26(25)37-4)24-19(27)14-30-22(33-24)11-17-5-6-18(13-29-17)34-10-9-28-8-7-23(34)36/h5-6,12-15,28H,7-11H2,1-4H3.
What are the key properties of 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one?
4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one has a molecular weight of 504.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one is sourced from PubChem (CID 167655642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).