6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine

C24H25F2N9O — CID 168859242

IUPAC6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine
SMILESCOc1c(Nc2cc(Nc3cc(C)nc(C)n3)ncn2)cccc1-c1ncn(CC2CC(F)(F)C2)n1
InChIInChI=1S/C24H25F2N9O/c1-14-7-21(31-15(2)30-14)33-20-8-19(27-12-28-20)32-18-6-4-5-17(22(18)36-3)23-29-13-35(34-23)11-16-9-24(25,26)10-16/h4-8,12-13,16H,9-11H2,1-3H3,(H2,27,28,30,31,32,33)
InChIKeyNYPGZYVCVCEROY-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.68
Rot. Bonds8

About 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine

6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 168859242) has the molecular formula C24H25F2N9O and a molecular weight of 493.52 g/mol. Its IUPAC name is 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine
PubChem CID168859242
Molecular FormulaC24H25F2N9O
Molecular Weight493.52 g/mol
Exact Mass493.22
IUPAC Name6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine
SMILESCOc1c(Nc2cc(Nc3cc(C)nc(C)n3)ncn2)cccc1-c1ncn(CC2CC(F)(F)C2)n1
InChIInChI=1S/C24H25F2N9O/c1-14-7-21(31-15(2)30-14)33-20-8-19(27-12-28-20)32-18-6-4-5-17(22(18)36-3)23-29-13-35(34-23)11-16-9-24(25,26)10-16/h4-8,12-13,16H,9-11H2,1-3H3,(H2,27,28,30,31,32,33)
InChIKeyNYPGZYVCVCEROY-UHFFFAOYSA-N
XLogP4.68
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine 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

4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-[1-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]pyrimidine-4,6-diamine
CID 168859197
4-N-(2,6-dimethylpyrimidin-4-yl)-6-N-[2-methoxy-3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-4,6-diamine
CID 168859228
[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 168859302
6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 175512496
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 163387500
1-[6-[[1-(cyclobutylmethyl)pyrazol-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170206594
4-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153927
[5-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(6-methylpyridazin-3-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methanol
CID 134438889
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
6-N-cyclopropyl-4-[3-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide
CID 154662987
4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine
CID 166799171

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine (CID 168859242) is 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine is COc1c(Nc2cc(Nc3cc(C)nc(C)n3)ncn2)cccc1-c1ncn(CC2CC(F)(F)C2)n1.
What is the InChIKey of 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is NYPGZYVCVCEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O/c1-14-7-21(31-15(2)30-14)33-20-8-19(27-12-28-20)32-18-6-4-5-17(22(18)36-3)23-29-13-35(34-23)11-16-9-24(25,26)10-16/h4-8,12-13,16H,9-11H2,1-3H3,(H2,27,28,30,31,32,33).
What are the key properties of 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine?
6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 493.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-[1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-4-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 168859242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).