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

C32H37N9O3 — CID 166494266

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccn(CCO)n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H37N9O3/c1-38-29-22(13-21(15-25(29)44-2)32(43)41-17-20-5-7-23(41)28(20)33)34-31(38)24-14-19-6-8-26(35-27-9-10-39(37-27)11-12-42)36-30(19)40(24)16-18-3-4-18/h6,8-10,13-15,18,20,23,28,42H,3-5,7,11-12,16-17,33H2,1-2H3,(H,35,36,37)/t20?,23?,28-/m1/s1
InChIKeyJSHPJXQCYTXWHJ-NRSFRHGKSA-N
MW595.71 g/mol
LogP3.50
Rot. Bonds9

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494266) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166494266
Molecular FormulaC32H37N9O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccn(CCO)n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H37N9O3/c1-38-29-22(13-21(15-25(29)44-2)32(43)41-17-20-5-7-23(41)28(20)33)34-31(38)24-14-19-6-8-26(35-27-9-10-39(37-27)11-12-42)36-30(19)40(24)16-18-3-4-18/h6,8-10,13-15,18,20,23,28,42H,3-5,7,11-12,16-17,33H2,1-2H3,(H,35,36,37)/t20?,23?,28-/m1/s1
InChIKeyJSHPJXQCYTXWHJ-NRSFRHGKSA-N
XLogP3.50
TPSA141.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494266) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]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(Nc5ccn(CCO)n5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is JSHPJXQCYTXWHJ-NRSFRHGKSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-38-29-22(13-21(15-25(29)44-2)32(43)41-17-20-5-7-23(41)28(20)33)34-31(38)24-14-19-6-8-26(35-27-9-10-39(37-27)11-12-42)36-30(19)40(24)16-18-3-4-18/h6,8-10,13-15,18,20,23,28,42H,3-5,7,11-12,16-17,33H2,1-2H3,(H,35,36,37)/t20?,23?,28-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[[1-(2-hydroxyethyl)pyrazol-3-yl]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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 595.71 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).