4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine

C23H23FN6 — CID 53232747

IUPAC4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CNc4ccccc4)c(C)n3)n2)c1
InChIInChI=1S/C23H23FN6/c1-15-9-16(2)11-20(10-15)27-23-26-13-21(24)22(28-23)30-14-18(17(3)29-30)12-25-19-7-5-4-6-8-19/h4-11,13-14,25H,12H2,1-3H3,(H,26,27,28)
InChIKeyNMHHMIMJUXQMAW-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.08
Rot. Bonds6

About 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine

4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine (PubChem CID 53232747) has the molecular formula C23H23FN6 and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
PubChem CID53232747
Molecular FormulaC23H23FN6
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CNc4ccccc4)c(C)n3)n2)c1
InChIInChI=1S/C23H23FN6/c1-15-9-16(2)11-20(10-15)27-23-26-13-21(24)22(28-23)30-14-18(17(3)29-30)12-25-19-7-5-4-6-8-19/h4-11,13-14,25H,12H2,1-3H3,(H,26,27,28)
InChIKeyNMHHMIMJUXQMAW-UHFFFAOYSA-N
XLogP5.08
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-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

Related Compounds

[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58513647
4-[3-[(dimethylamino)methyl]pyrrol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
CID 58513679
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]aniline
CID 19614682
2-N-(3,5-dimethylphenyl)-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917253
1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
CID 70669716
1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
CID 53233085
1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid
CID 123852470
2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
CID 72703028
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
CID 70900722

Frequently Asked Questions

What is the IUPAC name of 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine (CID 53232747) is 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine is Cc1cc(C)cc(Nc2ncc(F)c(-n3cc(CNc4ccccc4)c(C)n3)n2)c1.
What is the InChIKey of 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
The InChIKey is NMHHMIMJUXQMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6/c1-15-9-16(2)11-20(10-15)27-23-26-13-21(24)22(28-23)30-14-18(17(3)29-30)12-25-19-7-5-4-6-8-19/h4-11,13-14,25H,12H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine has a molecular weight of 402.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 53232747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).