[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C26H31N7O2 — CID 129230157

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4cnc(C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C26H31N7O2/c1-15-28-12-18-10-21(33(24(18)29-15)13-16-6-7-16)25-30-20-9-17(11-22(35-3)23(20)31(25)2)26(34)32-8-4-5-19(27)14-32/h9-12,16,19H,4-8,13-14,27H2,1-3H3/t19-/m1/s1
InChIKeyOTBLPSLTUAVVLV-LJQANCHMSA-N
MW473.58 g/mol
LogP3.28
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230157) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID129230157
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4cnc(C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C26H31N7O2/c1-15-28-12-18-10-21(33(24(18)29-15)13-16-6-7-16)25-30-20-9-17(11-22(35-3)23(20)31(25)2)26(34)32-8-4-5-19(27)14-32/h9-12,16,19H,4-8,13-14,27H2,1-3H3/t19-/m1/s1
InChIKeyOTBLPSLTUAVVLV-LJQANCHMSA-N
XLogP3.28
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 129231400
N-[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-ethylcyclopropanesulfonamide
CID 167416859
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167416974
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(3-aminopiperidin-1-yl)-[2-[6-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrazol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 175106933
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
(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
(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
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
CID 134481914
[2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 134482149
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(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) is [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4cnc(C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is OTBLPSLTUAVVLV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-15-28-12-18-10-21(33(24(18)29-15)13-16-6-7-16)25-30-20-9-17(11-22(35-3)23(20)31(25)2)26(34)32-8-4-5-19(27)14-32/h9-12,16,19H,4-8,13-14,27H2,1-3H3/t19-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 473.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).