1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one

C48H47FN10O3 — CID 164875483

IUPAC1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OCc3cccnc3C(C)C)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
InChIInChI=1S/C48H47FN10O3/c1-26(2)42-31(7-5-15-50-42)25-62-47-54-43-35(45(55-47)58-23-32-17-33(58)20-52-32)18-34(30-13-14-30)41(40-27(3)37(49)19-38-36(40)21-53-56-38)44(43)61-24-29-11-9-28(10-12-29)22-59-39-8-6-16-51-46(39)57(4)48(59)60/h5-12,15-16,18-19,21,26,30,32-33,52H,13-14,17,20,22-25H2,1-4H3,(H,53,56)/t32-,33-/m0/s1
InChIKeyBYDURIJPZPINBK-LQJZCPKCSA-N
MW830.97 g/mol
LogP7.82
Rot. Bonds12

About 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one

1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 164875483) has the molecular formula C48H47FN10O3 and a molecular weight of 830.97 g/mol. Its IUPAC name is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID164875483
Molecular FormulaC48H47FN10O3
Molecular Weight830.97 g/mol
Exact Mass830.38
IUPAC Name1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OCc3cccnc3C(C)C)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1
InChIInChI=1S/C48H47FN10O3/c1-26(2)42-31(7-5-15-50-42)25-62-47-54-43-35(45(55-47)58-23-32-17-33(58)20-52-32)18-34(30-13-14-30)41(40-27(3)37(49)19-38-36(40)21-53-56-38)44(43)61-24-29-11-9-28(10-12-29)22-59-39-8-6-16-51-46(39)57(4)48(59)60/h5-12,15-16,18-19,21,26,30,32-33,52H,13-14,17,20,22-25H2,1-4H3,(H,53,56)/t32-,33-/m0/s1
InChIKeyBYDURIJPZPINBK-LQJZCPKCSA-N
XLogP7.82
TPSA140.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.97
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 164875483) is 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OCc3cccnc3C(C)C)nc2c1OCc1ccc(Cn2c(=O)n(C)c3ncccc32)cc1.
What is the InChIKey of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is BYDURIJPZPINBK-LQJZCPKCSA-N. The full InChI is InChI=1S/C48H47FN10O3/c1-26(2)42-31(7-5-15-50-42)25-62-47-54-43-35(45(55-47)58-23-32-17-33(58)20-52-32)18-34(30-13-14-30)41(40-27(3)37(49)19-38-36(40)21-53-56-38)44(43)61-24-29-11-9-28(10-12-29)22-59-39-8-6-16-51-46(39)57(4)48(59)60/h5-12,15-16,18-19,21,26,30,32-33,52H,13-14,17,20,22-25H2,1-4H3,(H,53,56)/t32-,33-/m0/s1.
What are the key properties of 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one?
1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 830.97 g/mol, XLogP of 7.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2-propan-2-yl-3-pyridinyl)methoxy]quinazolin-8-yl]oxymethyl]phenyl]methyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 164875483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).