(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C26H31N5O3 — CID 57326702

IUPAC(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1OC
InChIInChI=1S/C26H31N5O3/c1-18-6-8-19(9-7-18)16-28-25(32)20-5-4-14-31(17-20)24-12-13-27-26(30-24)29-21-10-11-22(33-2)23(15-21)34-3/h6-13,15,20H,4-5,14,16-17H2,1-3H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
InChIKeyCMYMJBBVHUYZQV-FQEVSTJZSA-N
MW461.57 g/mol
LogP4.08
Rot. Bonds8

About (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 57326702) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID57326702
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1OC
InChIInChI=1S/C26H31N5O3/c1-18-6-8-19(9-7-18)16-28-25(32)20-5-4-14-31(17-20)24-12-13-27-26(30-24)29-21-10-11-22(33-2)23(15-21)34-3/h6-13,15,20H,4-5,14,16-17H2,1-3H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
InChIKeyCMYMJBBVHUYZQV-FQEVSTJZSA-N
XLogP4.08
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 57326702) is (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1OC.
What is the InChIKey of (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is CMYMJBBVHUYZQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18-6-8-19(9-7-18)16-28-25(32)20-5-4-14-31(17-20)24-12-13-27-26(30-24)29-21-10-11-22(33-2)23(15-21)34-3/h6-13,15,20H,4-5,14,16-17H2,1-3H3,(H,28,32)(H,27,29,30)/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 57326702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).