1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine

C24H27ClFN5 — CID 66576946

IUPAC1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine
SMILESCc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H27ClFN5/c1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20/h4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyJWXGFEWBPUXKHX-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.52
Rot. Bonds5

About 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine

1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine (PubChem CID 66576946) has the molecular formula C24H27ClFN5 and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine
PubChem CID66576946
Molecular FormulaC24H27ClFN5
Molecular Weight439.97 g/mol
Exact Mass439.19
IUPAC Name1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine
SMILESCc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H27ClFN5/c1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20/h4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyJWXGFEWBPUXKHX-UHFFFAOYSA-N
XLogP5.52
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine 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 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine (CID 66576946) is 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine is Cc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine?
The InChIKey is JWXGFEWBPUXKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5/c1-16-15-27-24(29-23(16)17-4-9-22(26)21(25)14-17)28-18-5-7-19(8-6-18)31(3)20-10-12-30(2)13-11-20/h4-9,14-15,20H,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine?
1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine has a molecular weight of 439.97 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl]-4-N-methyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 66576946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).