N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide

C36H43N9O3 — CID 167416993

IUPACN-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)CCN2C)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccc(C)nc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H43N9O3/c1-20-7-11-27(21(2)38-20)35(46)39-22(3)28-12-10-24-16-30(44(33(24)40-28)18-23-8-9-23)34-41-29-15-25(17-31(48-6)32(29)43(34)5)36(47)45-19-26(37)13-14-42(45)4/h7,10-12,15-17,22-23,26H,8-9,13-14,18-19,37H2,1-6H3,(H,39,46)/t22-,26-/m1/s1
InChIKeyLIXPNEXQVIKJHS-ATIYNZHBSA-N
MW649.80 g/mol
LogP4.53
Rot. Bonds8

About N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide

N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 167416993) has the molecular formula C36H43N9O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide
PubChem CID167416993
Molecular FormulaC36H43N9O3
Molecular Weight649.80 g/mol
Exact Mass649.35
IUPAC NameN-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCOc1cc(C(=O)N2C[C@H](N)CCN2C)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccc(C)nc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H43N9O3/c1-20-7-11-27(21(2)38-20)35(46)39-22(3)28-12-10-24-16-30(44(33(24)40-28)18-23-8-9-23)34-41-29-15-25(17-31(48-6)32(29)43(34)5)36(47)45-19-26(37)13-14-42(45)4/h7,10-12,15-17,22-23,26H,8-9,13-14,18-19,37H2,1-6H3,(H,39,46)/t22-,26-/m1/s1
InChIKeyLIXPNEXQVIKJHS-ATIYNZHBSA-N
XLogP4.53
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.80
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide
CID 167416849
N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,2-dimethylpropanamide
CID 167416919
N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6-chloropyridine-3-carboxamide
CID 171034460
N-[(1R)-1-[2-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-chloropyridine-3-carboxamide
CID 167416731
2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 164554411
N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3,3-difluorocyclobutane-1-carboxamide
CID 167416996
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-piperidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481945
methyl 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-hydroxybenzoate
CID 166493645
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
(5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 164554431
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494093
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167416974

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide (CID 167416993) is N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide is COc1cc(C(=O)N2C[C@H](N)CCN2C)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccc(C)nc5C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is LIXPNEXQVIKJHS-ATIYNZHBSA-N. The full InChI is InChI=1S/C36H43N9O3/c1-20-7-11-27(21(2)38-20)35(46)39-22(3)28-12-10-24-16-30(44(33(24)40-28)18-23-8-9-23)34-41-29-15-25(17-31(48-6)32(29)43(34)5)36(47)45-19-26(37)13-14-42(45)4/h7,10-12,15-17,22-23,26H,8-9,13-14,18-19,37H2,1-6H3,(H,39,46)/t22-,26-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide?
N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 649.80 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 167416993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).