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

C24H26ClN5O — CID 57326601

IUPAC(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cccc(Cl)c4)n3)C2)cc1
InChIInChI=1S/C24H26ClN5O/c1-17-7-9-18(10-8-17)15-27-23(31)19-4-3-13-30(16-19)22-11-12-26-24(29-22)28-21-6-2-5-20(25)14-21/h2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChIKeyLOOMUSJBEDLQTQ-IBGZPJMESA-N
MW435.96 g/mol
LogP4.71
Rot. Bonds6

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

(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 57326601) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID57326601
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cccc(Cl)c4)n3)C2)cc1
InChIInChI=1S/C24H26ClN5O/c1-17-7-9-18(10-8-17)15-27-23(31)19-4-3-13-30(16-19)22-11-12-26-24(29-22)28-21-6-2-5-20(25)14-21/h2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChIKeyLOOMUSJBEDLQTQ-IBGZPJMESA-N
XLogP4.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 123656604
N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76510733
N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76511394
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92892068
(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
(3S)-N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
CID 95050366
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276
(3R)-N-[(4-chlorophenyl)methyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 40639434
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
N-(3-chlorophenyl)-5-[(3S)-3-[(4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890586

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 57326601) is (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cccc(Cl)c4)n3)C2)cc1.
What is the InChIKey of (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is LOOMUSJBEDLQTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-17-7-9-18(10-8-17)15-27-23(31)19-4-3-13-30(16-19)22-11-12-26-24(29-22)28-21-6-2-5-20(25)14-21/h2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,27,31)(H,26,28,29)/t19-/m0/s1.
What are the key properties of (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 57326601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).