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

C32H35N9O2 — CID 166493562

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methylpyrimidin-4-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(Nc5ccnc(C)n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H35N9O2/c1-17-34-11-10-27(35-17)37-26-9-7-19-13-24(40(30(19)38-26)15-18-4-5-18)31-36-22-12-21(14-25(43-3)29(22)39(31)2)32(42)41-16-20-6-8-23(41)28(20)33/h7,9-14,18,20,23,28H,4-6,8,15-16,33H2,1-3H3,(H,34,35,37,38)/t20?,23?,28-/m1/s1
InChIKeyUOKIISMNHHOPDY-NRSFRHGKSA-N
MW577.69 g/mol
LogP4.41
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493562) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493562
Molecular FormulaC32H35N9O2
Molecular Weight577.69 g/mol
Exact Mass577.29
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methylpyrimidin-4-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(Nc5ccnc(C)n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H35N9O2/c1-17-34-11-10-27(35-17)37-26-9-7-19-13-24(40(30(19)38-26)15-18-4-5-18)31-36-22-12-21(14-25(43-3)29(22)39(31)2)32(42)41-16-20-6-8-23(41)28(20)33/h7,9-14,18,20,23,28H,4-6,8,15-16,33H2,1-3H3,(H,34,35,37,38)/t20?,23?,28-/m1/s1
InChIKeyUOKIISMNHHOPDY-NRSFRHGKSA-N
XLogP4.41
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493562) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-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(Nc5ccnc(C)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-[(2-methylpyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is UOKIISMNHHOPDY-NRSFRHGKSA-N. The full InChI is InChI=1S/C32H35N9O2/c1-17-34-11-10-27(35-17)37-26-9-7-19-13-24(40(30(19)38-26)15-18-4-5-18)31-36-22-12-21(14-25(43-3)29(22)39(31)2)32(42)41-16-20-6-8-23(41)28(20)33/h7,9-14,18,20,23,28H,4-6,8,15-16,33H2,1-3H3,(H,34,35,37,38)/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-[(2-methylpyrimidin-4-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-[(2-methylpyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 577.69 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 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)-6-[(2-methylpyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).