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

C26H31N5O — CID 57326609

IUPAC(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIInChI=1S/C26H31N5O/c1-3-20-6-4-8-23(16-20)29-26-27-14-13-24(30-26)31-15-5-7-22(18-31)25(32)28-17-21-11-9-19(2)10-12-21/h4,6,8-14,16,22H,3,5,7,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m0/s1
InChIKeyREEVNDMVOWQIPI-QFIPXVFZSA-N
MW429.57 g/mol
LogP4.62
Rot. Bonds7

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

(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 57326609) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID57326609
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIInChI=1S/C26H31N5O/c1-3-20-6-4-8-23(16-20)29-26-27-14-13-24(30-26)31-15-5-7-22(18-31)25(32)28-17-21-11-9-19(2)10-12-21/h4,6,8-14,16,22H,3,5,7,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m0/s1
InChIKeyREEVNDMVOWQIPI-QFIPXVFZSA-N
XLogP4.62
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 57326609) is (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is CCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1.
What is the InChIKey of (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is REEVNDMVOWQIPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O/c1-3-20-6-4-8-23(16-20)29-26-27-14-13-24(30-26)31-15-5-7-22(18-31)25(32)28-17-21-11-9-19(2)10-12-21/h4,6,8-14,16,22H,3,5,7,15,17-18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m0/s1.
What are the key properties of (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 57326609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).