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

C27H32N6O2 — CID 123656604

IUPAC1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(c3ccnc(Nc4ccc(C(=O)N(C)C)cc4)n3)C2)cc1
InChIInChI=1S/C27H32N6O2/c1-19-6-8-20(9-7-19)17-29-25(34)22-5-4-16-33(18-22)24-14-15-28-27(31-24)30-23-12-10-21(11-13-23)26(35)32(2)3/h6-15,22H,4-5,16-18H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyBLFYSEJESHOKFM-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.76
Rot. Bonds7

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

1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 123656604) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID123656604
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(c3ccnc(Nc4ccc(C(=O)N(C)C)cc4)n3)C2)cc1
InChIInChI=1S/C27H32N6O2/c1-19-6-8-20(9-7-19)17-29-25(34)22-5-4-16-33(18-22)24-14-15-28-27(31-24)30-23-12-10-21(11-13-23)26(35)32(2)3/h6-15,22H,4-5,16-18H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyBLFYSEJESHOKFM-UHFFFAOYSA-N
XLogP3.76
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326601
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
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
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide
CID 67479422
N-[(4-methylphenyl)methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 50785732
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95082401
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 90519752

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 123656604) is 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(c3ccnc(Nc4ccc(C(=O)N(C)C)cc4)n3)C2)cc1.
What is the InChIKey of 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is BLFYSEJESHOKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-19-6-8-20(9-7-19)17-29-25(34)22-5-4-16-33(18-22)24-14-15-28-27(31-24)30-23-12-10-21(11-13-23)26(35)32(2)3/h6-15,22H,4-5,16-18H2,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 123656604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).