4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H31F3N6OS — CID 54585398

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)N=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C22H31F3N6OS/c1-14(2)30-33(5,32)16-11-9-15(10-12-16)27-21-26-13-17(22(23,24)25)20(29-21)28-18-7-6-8-19(18)31(3)4/h9-14,18-19H,6-8H2,1-5H3,(H2,26,27,28,29)/t18-,19-,33?/m1/s1
InChIKeyUWZDZAGFXNRFQG-QBRBIZRRSA-N
MW484.59 g/mol
LogP5.00
Rot. Bonds7

About 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 54585398) has the molecular formula C22H31F3N6OS and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID54585398
Molecular FormulaC22H31F3N6OS
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)N=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C22H31F3N6OS/c1-14(2)30-33(5,32)16-11-9-15(10-12-16)27-21-26-13-17(22(23,24)25)20(29-21)28-18-7-6-8-19(18)31(3)4/h9-14,18-19H,6-8H2,1-5H3,(H2,26,27,28,29)/t18-,19-,33?/m1/s1
InChIKeyUWZDZAGFXNRFQG-QBRBIZRRSA-N
XLogP5.00
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 54585398) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC(C)N=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1.
What is the InChIKey of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is UWZDZAGFXNRFQG-QBRBIZRRSA-N. The full InChI is InChI=1S/C22H31F3N6OS/c1-14(2)30-33(5,32)16-11-9-15(10-12-16)27-21-26-13-17(22(23,24)25)20(29-21)28-18-7-6-8-19(18)31(3)4/h9-14,18-19H,6-8H2,1-5H3,(H2,26,27,28,29)/t18-,19-,33?/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 484.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(S-methyl-N-propan-2-ylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54585398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).