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

C27H33N5O4 — CID 56596558

IUPAC(3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1
InChIKeyBAQAWVMHTOQJCI-FQEVSTJZSA-N
MW491.59 g/mol
LogP4.09
Rot. Bonds9

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

(3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 56596558) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID56596558
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1
InChIKeyBAQAWVMHTOQJCI-FQEVSTJZSA-N
XLogP4.09
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 56596558) is (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is BAQAWVMHTOQJCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1.
What are the key properties of (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 56596558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).