[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone

C25H28N6O2 — CID 134481914

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)cc(O)c21
InChIInChI=1S/C25H28N6O2/c1-29-22-19(10-17(12-21(22)32)25(33)30-9-3-5-18(26)14-30)28-24(29)20-11-16-4-2-8-27-23(16)31(20)13-15-6-7-15/h2,4,8,10-12,15,18,32H,3,5-7,9,13-14,26H2,1H3/t18-/m1/s1
InChIKeyHMUUBUCYGMPARC-GOSISDBHSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 134481914) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID134481914
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)cc(O)c21
InChIInChI=1S/C25H28N6O2/c1-29-22-19(10-17(12-21(22)32)25(33)30-9-3-5-18(26)14-30)28-24(29)20-11-16-4-2-8-27-23(16)31(20)13-15-6-7-15/h2,4,8,10-12,15,18,32H,3,5-7,9,13-14,26H2,1H3/t18-/m1/s1
InChIKeyHMUUBUCYGMPARC-GOSISDBHSA-N
XLogP3.27
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone
CID 129231277
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
CID 166764349
(3-aminopiperidin-1-yl)-[7-methoxy-1-methyl-2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazol-5-yl]methanone
CID 118158930
(3-aminopiperidin-1-yl)-[2-[1-(2,2-dimethylpropyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158974
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 129223734
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178622
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
[(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone
CID 129230155
1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one
CID 153031535
[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane
CID 159910701

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone (CID 134481914) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)cc(O)c21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is HMUUBUCYGMPARC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-29-22-19(10-17(12-21(22)32)25(33)30-9-3-5-18(26)14-30)28-24(29)20-11-16-4-2-8-27-23(16)31(20)13-15-6-7-15/h2,4,8,10-12,15,18,32H,3,5-7,9,13-14,26H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 444.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 134481914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).