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

C20H27F3N6OS — CID 54585397

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C20H27F3N6OS/c1-24-31(4,30)14-10-8-13(9-11-14)26-19-25-12-15(20(21,22)23)18(28-19)27-16-6-5-7-17(16)29(2)3/h8-12,16-17H,5-7H2,1-4H3,(H2,25,26,27,28)/t16-,17-,31?/m1/s1
InChIKeyGZBXTXQBJOIIGN-LDMUAYPXSA-N
MW456.54 g/mol
LogP4.22
Rot. Bonds6

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

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 54585397) has the molecular formula C20H27F3N6OS and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID54585397
Molecular FormulaC20H27F3N6OS
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN=S(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C20H27F3N6OS/c1-24-31(4,30)14-10-8-13(9-11-14)26-19-25-12-15(20(21,22)23)18(28-19)27-16-6-5-7-17(16)29(2)3/h8-12,16-17H,5-7H2,1-4H3,(H2,25,26,27,28)/t16-,17-,31?/m1/s1
InChIKeyGZBXTXQBJOIIGN-LDMUAYPXSA-N
XLogP4.22
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 54585397) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN=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-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GZBXTXQBJOIIGN-LDMUAYPXSA-N. The full InChI is InChI=1S/C20H27F3N6OS/c1-24-31(4,30)14-10-8-13(9-11-14)26-19-25-12-15(20(21,22)23)18(28-19)27-16-6-5-7-17(16)29(2)3/h8-12,16-17H,5-7H2,1-4H3,(H2,25,26,27,28)/t16-,17-,31?/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 456.54 g/mol, XLogP of 4.22, 6 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-(N,S-dimethylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54585397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).