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

C32H32N10O2 — CID 166494097

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5nc6ncccn6n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H32N10O2/c1-39-27-22(12-20(14-25(27)44-2)31(43)41-16-19-7-9-23(41)26(19)33)36-30(39)24-13-18-6-8-21(35-29(18)40(24)15-17-4-5-17)28-37-32-34-10-3-11-42(32)38-28/h3,6,8,10-14,17,19,23,26H,4-5,7,9,15-16,33H2,1-2H3/t19?,23?,26-/m1/s1
InChIKeyZYVVBHCOBSKKQD-HRQYYILTSA-N
MW588.68 g/mol
LogP3.67
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494097) has the molecular formula C32H32N10O2 and a molecular weight of 588.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166494097
Molecular FormulaC32H32N10O2
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5nc6ncccn6n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H32N10O2/c1-39-27-22(12-20(14-25(27)44-2)31(43)41-16-19-7-9-23(41)26(19)33)36-30(39)24-13-18-6-8-21(35-29(18)40(24)15-17-4-5-17)28-37-32-34-10-3-11-42(32)38-28/h3,6,8,10-14,17,19,23,26H,4-5,7,9,15-16,33H2,1-2H3/t19?,23?,26-/m1/s1
InChIKeyZYVVBHCOBSKKQD-HRQYYILTSA-N
XLogP3.67
TPSA134.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494097) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5nc6ncccn6n5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is ZYVVBHCOBSKKQD-HRQYYILTSA-N. The full InChI is InChI=1S/C32H32N10O2/c1-39-27-22(12-20(14-25(27)44-2)31(43)41-16-19-7-9-23(41)26(19)33)36-30(39)24-13-18-6-8-21(35-29(18)40(24)15-17-4-5-17)28-37-32-34-10-3-11-42(32)38-28/h3,6,8,10-14,17,19,23,26H,4-5,7,9,15-16,33H2,1-2H3/t19?,23?,26-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 588.68 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).