4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

C23H27F2N5 — CID 53232528

IUPAC4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CCC(F)(F)CC4)c3)n2)c1
InChIInChI=1S/C23H27F2N5/c1-16-10-17(2)12-20(11-16)27-22-26-7-4-21(28-22)30-13-18(3)19(15-30)14-29-8-5-23(24,25)6-9-29/h4,7,10-13,15H,5-6,8-9,14H2,1-3H3,(H,26,27,28)
InChIKeyRCPHNUYCPFHUHR-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.17
Rot. Bonds5

About 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (PubChem CID 53232528) has the molecular formula C23H27F2N5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
PubChem CID53232528
Molecular FormulaC23H27F2N5
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CCC(F)(F)CC4)c3)n2)c1
InChIInChI=1S/C23H27F2N5/c1-16-10-17(2)12-20(11-16)27-22-26-7-4-21(28-22)30-13-18(3)19(15-30)14-29-8-5-23(24,25)6-9-29/h4,7,10-13,15H,5-6,8-9,14H2,1-3H3,(H,26,27,28)
InChIKeyRCPHNUYCPFHUHR-UHFFFAOYSA-N
XLogP5.17
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (CID 53232528) is 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CCC(F)(F)CC4)c3)n2)c1.
What is the InChIKey of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The InChIKey is RCPHNUYCPFHUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5/c1-16-10-17(2)12-20(11-16)27-22-26-7-4-21(28-22)30-13-18(3)19(15-30)14-29-8-5-23(24,25)6-9-29/h4,7,10-13,15H,5-6,8-9,14H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine has a molecular weight of 411.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-methylpyrrol-1-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 53232528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).