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

C20H28F2N6OS — CID 137381067

IUPAC2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine
SMILESCS(=O)c1ccccc1CNc1nc(NC(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C20H28F2N6OS/c1-19(2,3)27-18-25-16(24-11-13-7-5-6-8-14(13)30(4)29)15(23)17(26-18)28-10-9-20(21,22)12-28/h5-8H,9-12,23H2,1-4H3,(H2,24,25,26,27)
InChIKeyNTCAEQOXGKDMRN-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.46
Rot. Bonds6

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

2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine (PubChem CID 137381067) has the molecular formula C20H28F2N6OS and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine
PubChem CID137381067
Molecular FormulaC20H28F2N6OS
Molecular Weight438.55 g/mol
Exact Mass438.20
IUPAC Name2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine
SMILESCS(=O)c1ccccc1CNc1nc(NC(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C20H28F2N6OS/c1-19(2,3)27-18-25-16(24-11-13-7-5-6-8-14(13)30(4)29)15(23)17(26-18)28-10-9-20(21,22)12-28/h5-8H,9-12,23H2,1-4H3,(H2,24,25,26,27)
InChIKeyNTCAEQOXGKDMRN-UHFFFAOYSA-N
XLogP3.46
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine (CID 137381067) is 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine is CS(=O)c1ccccc1CNc1nc(NC(C)(C)C)nc(N2CCC(F)(F)C2)c1N.
What is the InChIKey of 2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine?
The InChIKey is NTCAEQOXGKDMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6OS/c1-19(2,3)27-18-25-16(24-11-13-7-5-6-8-14(13)30(4)29)15(23)17(26-18)28-10-9-20(21,22)12-28/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-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine?
2-N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine has a molecular weight of 438.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylsulfinylphenyl)methyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 137381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).