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

C25H29N5O2 — CID 57326607

IUPAC(3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1
InChIInChI=1S/C25H29N5O2/c1-18-5-7-19(8-6-18)16-27-24(31)20-4-3-15-30(17-20)23-13-14-26-25(29-23)28-21-9-11-22(32-2)12-10-21/h5-14,20H,3-4,15-17H2,1-2H3,(H,27,31)(H,26,28,29)/t20-/m0/s1
InChIKeyIDEUSVQRLWLHPE-FQEVSTJZSA-N
MW431.54 g/mol
LogP4.07
Rot. Bonds7

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

(3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 57326607) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID57326607
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1
InChIInChI=1S/C25H29N5O2/c1-18-5-7-19(8-6-18)16-27-24(31)20-4-3-15-30(17-20)23-13-14-26-25(29-23)28-21-9-11-22(32-2)12-10-21/h5-14,20H,3-4,15-17H2,1-2H3,(H,27,31)(H,26,28,29)/t20-/m0/s1
InChIKeyIDEUSVQRLWLHPE-FQEVSTJZSA-N
XLogP4.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 57326607) is (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1.
What is the InChIKey of (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IDEUSVQRLWLHPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18-5-7-19(8-6-18)16-27-24(31)20-4-3-15-30(17-20)23-13-14-26-25(29-23)28-21-9-11-22(32-2)12-10-21/h5-14,20H,3-4,15-17H2,1-2H3,(H,27,31)(H,26,28,29)/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 57326607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).