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

C21H29F3N6OS — CID 54586356

IUPAC4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCN=[S@](C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C21H29F3N6OS/c1-5-26-32(4,31)15-11-9-14(10-12-15)27-20-25-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(2)3/h9-13,17-18H,5-8H2,1-4H3,(H2,25,27,28,29)/t17-,18-,32-/m1/s1
InChIKeySVGOWYDATMKAQJ-QAZOMHHBSA-N
MW470.57 g/mol
LogP4.61
Rot. Bonds7

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

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 54586356) has the molecular formula C21H29F3N6OS and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID54586356
Molecular FormulaC21H29F3N6OS
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCN=[S@](C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIInChI=1S/C21H29F3N6OS/c1-5-26-32(4,31)15-11-9-14(10-12-15)27-20-25-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(2)3/h9-13,17-18H,5-8H2,1-4H3,(H2,25,27,28,29)/t17-,18-,32-/m1/s1
InChIKeySVGOWYDATMKAQJ-QAZOMHHBSA-N
XLogP4.61
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(ethylamino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 91900303
4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-diethylbenzamide
CID 44563101
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46916627
N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142709370
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464637
2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide
CID 162563983
methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
CID 59361826

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 54586356) is 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCN=[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-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SVGOWYDATMKAQJ-QAZOMHHBSA-N. The full InChI is InChI=1S/C21H29F3N6OS/c1-5-26-32(4,31)15-11-9-14(10-12-15)27-20-25-13-16(21(22,23)24)19(29-20)28-17-7-6-8-18(17)30(2)3/h9-13,17-18H,5-8H2,1-4H3,(H2,25,27,28,29)/t17-,18-,32-/m1/s1.
What are the key properties of 4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]-2-N-[4-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 470.57 g/mol, XLogP of 4.61, 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-(N-ethyl-S-methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54586356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).