2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide

C29H32ClN5O2 — CID 69200836

IUPAC2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(N3CCCCCC3)ncc2Cl)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C29H32ClN5O2/c1-19-6-13-23(16-24(19)21-9-11-22(12-10-21)27(36)31-17-20-7-8-20)33-28(37)26-25(30)18-32-29(34-26)35-14-4-2-3-5-15-35/h6,9-13,16,18,20H,2-5,7-8,14-15,17H2,1H3,(H,31,36)(H,33,37)
InChIKeyYQZHMYXFBDVKLR-UHFFFAOYSA-N
MW518.06 g/mol
LogP5.88
Rot. Bonds7

About 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide

2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 69200836) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide
PubChem CID69200836
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC Name2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc(N3CCCCCC3)ncc2Cl)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C29H32ClN5O2/c1-19-6-13-23(16-24(19)21-9-11-22(12-10-21)27(36)31-17-20-7-8-20)33-28(37)26-25(30)18-32-29(34-26)35-14-4-2-3-5-15-35/h6,9-13,16,18,20H,2-5,7-8,14-15,17H2,1H3,(H,31,36)(H,33,37)
InChIKeyYQZHMYXFBDVKLR-UHFFFAOYSA-N
XLogP5.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide (CID 69200836) is 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2nc(N3CCCCCC3)ncc2Cl)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide?
The InChIKey is YQZHMYXFBDVKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-19-6-13-23(16-24(19)21-9-11-22(12-10-21)27(36)31-17-20-7-8-20)33-28(37)26-25(30)18-32-29(34-26)35-14-4-2-3-5-15-35/h6,9-13,16,18,20H,2-5,7-8,14-15,17H2,1H3,(H,31,36)(H,33,37).
What are the key properties of 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide?
2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 69200836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).