2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine

C20H28F2N6O2S — CID 123687754

IUPAC2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
SMILESCC(C)(C)Nc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C20H28F2N6O2S/c1-19(2,3)27-18-25-16(15(23)17(26-18)28-10-9-20(21,22)12-28)24-11-13-7-5-6-8-14(13)31(4,29)30/h5-8H,9-12,23H2,1-4H3,(H2,24,25,26,27)
InChIKeyOMGLGKPYODJPTM-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.13
Rot. Bonds6

About 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine

2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine (PubChem CID 123687754) has the molecular formula C20H28F2N6O2S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
PubChem CID123687754
Molecular FormulaC20H28F2N6O2S
Molecular Weight454.55 g/mol
Exact Mass454.20
IUPAC Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
SMILESCC(C)(C)Nc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CCC(F)(F)C2)n1
InChIInChI=1S/C20H28F2N6O2S/c1-19(2,3)27-18-25-16(15(23)17(26-18)28-10-9-20(21,22)12-28)24-11-13-7-5-6-8-14(13)31(4,29)30/h5-8H,9-12,23H2,1-4H3,(H2,24,25,26,27)
InChIKeyOMGLGKPYODJPTM-UHFFFAOYSA-N
XLogP3.13
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine 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

N-cyclopentyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456619
N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456621
2-(4-methylsulfonylphenyl)-N-pentyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456642
N-benzyl-5-methyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456687
N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purin-2-amine
CID 117679196
US9593123, Example 23
CID 117941360
N-(cyclopentylmethyl)-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456622
N-(2-((2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl)amino)ethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 45502746
N-(2-((4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl)amino)ethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 45502825
N-(4,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71807329
6-[4-(Methylsulfonyl)phenyl]-5-phenyl-4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine
CID 58089453
N-[(4-methylsulfonylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
CID 59059123

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine (CID 123687754) is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine is CC(C)(C)Nc1nc(NCc2ccccc2S(C)(=O)=O)c(N)c(N2CCC(F)(F)C2)n1.
What is the InChIKey of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
The InChIKey is OMGLGKPYODJPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6O2S/c1-19(2,3)27-18-25-16(15(23)17(26-18)28-10-9-20(21,22)12-28)24-11-13-7-5-6-8-14(13)31(4,29)30/h5-8H,9-12,23H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine has a molecular weight of 454.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 123687754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).