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

C21H30F2N6O2S — CID 137381066

IUPAC2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
SMILESCNc1c(NCc2ccccc2S(C)(=O)=O)nc(NC(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C21H30F2N6O2S/c1-20(2,3)28-19-26-17(25-12-14-8-6-7-9-15(14)32(5,30)31)16(24-4)18(27-19)29-11-10-21(22,23)13-29/h6-9,24H,10-13H2,1-5H3,(H2,25,26,27,28)
InChIKeySEJCQFFWDNSTTQ-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.59
Rot. Bonds7

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

2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine (PubChem CID 137381066) has the molecular formula C21H30F2N6O2S and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
PubChem CID137381066
Molecular FormulaC21H30F2N6O2S
Molecular Weight468.57 g/mol
Exact Mass468.21
IUPAC Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine
SMILESCNc1c(NCc2ccccc2S(C)(=O)=O)nc(NC(C)(C)C)nc1N1CCC(F)(F)C1
InChIInChI=1S/C21H30F2N6O2S/c1-20(2,3)28-19-26-17(25-12-14-8-6-7-9-15(14)32(5,30)31)16(24-4)18(27-19)29-11-10-21(22,23)13-29/h6-9,24H,10-13H2,1-5H3,(H2,25,26,27,28)
InChIKeySEJCQFFWDNSTTQ-UHFFFAOYSA-N
XLogP3.59
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-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

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine (CID 137381066) is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-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)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine is CNc1c(NCc2ccccc2S(C)(=O)=O)nc(NC(C)(C)C)nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
The InChIKey is SEJCQFFWDNSTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O2S/c1-20(2,3)28-19-26-17(25-12-14-8-6-7-9-15(14)32(5,30)31)16(24-4)18(27-19)29-11-10-21(22,23)13-29/h6-9,24H,10-13H2,1-5H3,(H2,25,26,27,28).
What are the key properties of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine?
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine has a molecular weight of 468.57 g/mol, XLogP of 3.59, 7 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)-5-N-methyl-4-N-[(2-methylsulfonylphenyl)methyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 137381066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).