[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone

C35H39N9O2 — CID 166017660

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@@H]3CCN(c4ncccn4)C3)c12
InChIInChI=1S/C35H39N9O2/c1-46-29-16-25(34(45)43-20-24-7-8-27(43)30(24)36)14-26-31(29)44(19-22-9-13-41(17-22)35-38-11-3-12-39-35)33(40-26)28-15-23-4-2-10-37-32(23)42(28)18-21-5-6-21/h2-4,10-12,14-16,21-22,24,27,30H,5-9,13,17-20,36H2,1H3/t22-,24?,27?,30-/m1/s1
InChIKeyXKNWWLYWKOLVGA-JCCFEQHOSA-N
MW617.76 g/mol
LogP4.35
Rot. Bonds8

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 166017660) has the molecular formula C35H39N9O2 and a molecular weight of 617.76 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone
PubChem CID166017660
Molecular FormulaC35H39N9O2
Molecular Weight617.76 g/mol
Exact Mass617.32
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@@H]3CCN(c4ncccn4)C3)c12
InChIInChI=1S/C35H39N9O2/c1-46-29-16-25(34(45)43-20-24-7-8-27(43)30(24)36)14-26-31(29)44(19-22-9-13-41(17-22)35-38-11-3-12-39-35)33(40-26)28-15-23-4-2-10-37-32(23)42(28)18-21-5-6-21/h2-4,10-12,14-16,21-22,24,27,30H,5-9,13,17-20,36H2,1H3/t22-,24?,27?,30-/m1/s1
InChIKeyXKNWWLYWKOLVGA-JCCFEQHOSA-N
XLogP4.35
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-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)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone (CID 166017660) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@@H]3CCN(c4ncccn4)C3)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone?
The InChIKey is XKNWWLYWKOLVGA-JCCFEQHOSA-N. The full InChI is InChI=1S/C35H39N9O2/c1-46-29-16-25(34(45)43-20-24-7-8-27(43)30(24)36)14-26-31(29)44(19-22-9-13-41(17-22)35-38-11-3-12-39-35)33(40-26)28-15-23-4-2-10-37-32(23)42(28)18-21-5-6-21/h2-4,10-12,14-16,21-22,24,27,30H,5-9,13,17-20,36H2,1H3/t22-,24?,27?,30-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 617.76 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).