(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C32H35N5O4 — CID 57325700

IUPAC(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C32H35N5O4/c1-39-27-18-26(19-28(40-2)30(27)41-3)35-32-33-16-15-29(36-32)37-17-7-10-25(21-37)31(38)34-20-22-11-13-24(14-12-22)23-8-5-4-6-9-23/h4-6,8-9,11-16,18-19,25H,7,10,17,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t25-/m0/s1
InChIKeyXBWHJAYIDHYWKS-VWLOTQADSA-N
MW553.66 g/mol
LogP5.45
Rot. Bonds10

About (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 57325700) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID57325700
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C32H35N5O4/c1-39-27-18-26(19-28(40-2)30(27)41-3)35-32-33-16-15-29(36-32)37-17-7-10-25(21-37)31(38)34-20-22-11-13-24(14-12-22)23-8-5-4-6-9-23/h4-6,8-9,11-16,18-19,25H,7,10,17,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t25-/m0/s1
InChIKeyXBWHJAYIDHYWKS-VWLOTQADSA-N
XLogP5.45
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 57325700) is (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(-c5ccccc5)cc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is XBWHJAYIDHYWKS-VWLOTQADSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-39-27-18-26(19-28(40-2)30(27)41-3)35-32-33-16-15-29(36-32)37-17-7-10-25(21-37)31(38)34-20-22-11-13-24(14-12-22)23-8-5-4-6-9-23/h4-6,8-9,11-16,18-19,25H,7,10,17,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t25-/m0/s1.
What are the key properties of (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 57325700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).