[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H33FN8O2 — CID 166493812

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccncc5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H33FN8O2/c1-39-29-23(11-20(13-26(29)43-2)32(42)41-16-19-5-7-24(41)28(19)34)37-31(39)25-12-18-6-8-27(36-22-9-10-35-14-21(22)33)38-30(18)40(25)15-17-3-4-17/h6,8-14,17,19,24,28H,3-5,7,15-16,34H2,1-2H3,(H,35,36,38)/t19?,24?,28-/m1/s1
InChIKeyPASDYUANUBWDMP-LCRYKWFRSA-N
MW580.67 g/mol
LogP4.85
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493812) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493812
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccncc5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H33FN8O2/c1-39-29-23(11-20(13-26(29)43-2)32(42)41-16-19-5-7-24(41)28(19)34)37-31(39)25-12-18-6-8-27(36-22-9-10-35-14-21(22)33)38-30(18)40(25)15-17-3-4-17/h6,8-14,17,19,24,28H,3-5,7,15-16,34H2,1-2H3,(H,35,36,38)/t19?,24?,28-/m1/s1
InChIKeyPASDYUANUBWDMP-LCRYKWFRSA-N
XLogP4.85
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

Gsk484
CID 86340175
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702937
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 137549996
c-Myc inhibitor 10
CID 137550086
4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxamide
CID 137551179
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 138466108
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
CID 142541487
17-[5-[(1S,4R,5R)-4-amino-3,3-dideuterio-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,16,22-triazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 166625748

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493812) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccncc5F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is PASDYUANUBWDMP-LCRYKWFRSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-39-29-23(11-20(13-26(29)43-2)32(42)41-16-19-5-7-24(41)28(19)34)37-31(39)25-12-18-6-8-27(36-22-9-10-35-14-21(22)33)38-30(18)40(25)15-17-3-4-17/h6,8-14,17,19,24,28H,3-5,7,15-16,34H2,1-2H3,(H,35,36,38)/t19?,24?,28-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 580.67 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).