[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C36H37N9O2 — CID 167416975

IUPAC[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5cccnc5-c5cncnc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H37N9O2/c1-21-6-10-26(37)19-44(21)36(46)24-13-29-33(31(15-24)47-3)43(2)35(42-29)30-14-23-9-11-28(41-34(23)45(30)18-22-7-8-22)27-5-4-12-40-32(27)25-16-38-20-39-17-25/h4-5,9,11-17,20-22,26H,6-8,10,18-19,37H2,1-3H3/t21-,26+/m0/s1
InChIKeyFYZYGYVWWSWTHB-HFZDXXHNSA-N
MW627.75 g/mol
LogP5.48
Rot. Bonds7

About [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167416975) has the molecular formula C36H37N9O2 and a molecular weight of 627.75 g/mol. Its IUPAC name is [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID167416975
Molecular FormulaC36H37N9O2
Molecular Weight627.75 g/mol
Exact Mass627.31
IUPAC Name[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5cccnc5-c5cncnc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H37N9O2/c1-21-6-10-26(37)19-44(21)36(46)24-13-29-33(31(15-24)47-3)43(2)35(42-29)30-14-23-9-11-28(41-34(23)45(30)18-22-7-8-22)27-5-4-12-40-32(27)25-16-38-20-39-17-25/h4-5,9,11-17,20-22,26H,6-8,10,18-19,37H2,1-3H3/t21-,26+/m0/s1
InChIKeyFYZYGYVWWSWTHB-HFZDXXHNSA-N
XLogP5.48
TPSA129.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)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 [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167416975) is [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5cccnc5-c5cncnc5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is FYZYGYVWWSWTHB-HFZDXXHNSA-N. The full InChI is InChI=1S/C36H37N9O2/c1-21-6-10-26(37)19-44(21)36(46)24-13-29-33(31(15-24)47-3)43(2)35(42-29)30-14-23-9-11-28(41-34(23)45(30)18-22-7-8-22)27-5-4-12-40-32(27)25-16-38-20-39-17-25/h4-5,9,11-17,20-22,26H,6-8,10,18-19,37H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 627.75 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-pyrimidin-5-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167416975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).