2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid

C36H37N7O3 — CID 67314321

IUPAC2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
SMILESCCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCN(C(=O)O)C(Cc6ccccc6)C5)cc4)ncc3C#N)cnc12
InChIInChI=1S/C36H37N7O3/c1-3-25-10-7-16-43-31(22-38-34(25)43)32-29(20-37)21-39-35(41-32)40-23(2)26-11-13-27(14-12-26)33(44)28-15-17-42(36(45)46)30(19-28)18-24-8-5-4-6-9-24/h4-14,16,21-23,28,30,33,44H,3,15,17-19H2,1-2H3,(H,45,46)(H,39,40,41)/t23-,28?,30?,33?/m0/s1
InChIKeyZMODWXGMEDMHSX-VHSIWSLXSA-N
MW615.74 g/mol
LogP6.43
Rot. Bonds9

About 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid

2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid (PubChem CID 67314321) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
PubChem CID67314321
Molecular FormulaC36H37N7O3
Molecular Weight615.74 g/mol
Exact Mass615.30
IUPAC Name2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
SMILESCCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCN(C(=O)O)C(Cc6ccccc6)C5)cc4)ncc3C#N)cnc12
InChIInChI=1S/C36H37N7O3/c1-3-25-10-7-16-43-31(22-38-34(25)43)32-29(20-37)21-39-35(41-32)40-23(2)26-11-13-27(14-12-26)33(44)28-15-17-42(36(45)46)30(19-28)18-24-8-5-4-6-9-24/h4-14,16,21-23,28,30,33,44H,3,15,17-19H2,1-2H3,(H,45,46)(H,39,40,41)/t23-,28?,30?,33?/m0/s1
InChIKeyZMODWXGMEDMHSX-VHSIWSLXSA-N
XLogP6.43
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid (CID 67314321) is 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid is CCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCN(C(=O)O)C(Cc6ccccc6)C5)cc4)ncc3C#N)cnc12.
What is the InChIKey of 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
The InChIKey is ZMODWXGMEDMHSX-VHSIWSLXSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-3-25-10-7-16-43-31(22-38-34(25)43)32-29(20-37)21-39-35(41-32)40-23(2)26-11-13-27(14-12-26)33(44)28-15-17-42(36(45)46)30(19-28)18-24-8-5-4-6-9-24/h4-14,16,21-23,28,30,33,44H,3,15,17-19H2,1-2H3,(H,45,46)(H,39,40,41)/t23-,28?,30?,33?/m0/s1.
What are the key properties of 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid has a molecular weight of 615.74 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).