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

C34H38N8O2 — CID 166493519

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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(Nc5ccnc(C)c5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H38N8O2/c1-18-19(2)36-12-11-24(18)37-29-10-8-21-14-27(41(32(21)39-29)16-20-5-6-20)33-38-25-13-23(15-28(44-4)31(25)40(33)3)34(43)42-17-22-7-9-26(42)30(22)35/h8,10-15,20,22,26,30H,5-7,9,16-17,35H2,1-4H3,(H,36,37,39)/t22?,26?,30-/m1/s1
InChIKeyHQZTZOPQNLYVMV-JWJBQAENSA-N
MW590.73 g/mol
LogP5.33
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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-[(2,3-dimethyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493519) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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-[(2,3-dimethyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493519
Molecular FormulaC34H38N8O2
Molecular Weight590.73 g/mol
Exact Mass590.31
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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(Nc5ccnc(C)c5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H38N8O2/c1-18-19(2)36-12-11-24(18)37-29-10-8-21-14-27(41(32(21)39-29)16-20-5-6-20)33-38-25-13-23(15-28(44-4)31(25)40(33)3)34(43)42-17-22-7-9-26(42)30(22)35/h8,10-15,20,22,26,30H,5-7,9,16-17,35H2,1-4H3,(H,36,37,39)/t22?,26?,30-/m1/s1
InChIKeyHQZTZOPQNLYVMV-JWJBQAENSA-N
XLogP5.33
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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-[(2,3-dimethyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493519) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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-[(2,3-dimethyl-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-[(2,3-dimethyl-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(Nc5ccnc(C)c5C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is HQZTZOPQNLYVMV-JWJBQAENSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-18-19(2)36-12-11-24(18)37-29-10-8-21-14-27(41(32(21)39-29)16-20-5-6-20)33-38-25-13-23(15-28(44-4)31(25)40(33)3)34(43)42-17-22-7-9-26(42)30(22)35/h8,10-15,20,22,26,30H,5-7,9,16-17,35H2,1-4H3,(H,36,37,39)/t22?,26?,30-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2,3-dimethyl-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-[(2,3-dimethyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 590.73 g/mol, XLogP of 5.33, 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-[(2,3-dimethyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).