N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide

C30H33F3N4O — CID 90722722

About N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide

N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 90722722) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
• PubChem CID: 90722722
• Molecular Formula: C30H33F3N4O
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
• SMILES: CC1CCC(Nc2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1
• InChI: InChI=1S/C30H33F3N4O/c1-19-4-12-24(13-5-19)36-29-35-18-25(28(38)34-17-20-6-9-23(32)16-26(20)33)27(37-29)30(14-2-3-15-30)21-7-10-22(31)11-8-21/h6-11,16,18-19,24H,2-5,12-15,17H2,1H3,(H,34,38)(H,35,36,37)
• InChIKey: QBSXMGYOCLQYBL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (CID 90722722) is N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is CC1CCC(Nc2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?

The InChIKey is QBSXMGYOCLQYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-19-4-12-24(13-5-19)36-29-35-18-25(28(38)34-17-20-6-9-23(32)16-26(20)33)27(37-29)30(14-2-3-15-30)21-7-10-22(31)11-8-21/h6-11,16,18-19,24H,2-5,12-15,17H2,1H3,(H,34,38)(H,35,36,37).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?

N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 90722722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).