[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone

C17H25F3N6O — CID 171359207

IUPAC[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N[C@H]2CCCN(C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C17H25F3N6O/c1-24(2)14-10-13(17(18,19)20)22-15(23-14)21-12-6-5-9-26(11-12)16(27)25-7-3-4-8-25/h10,12H,3-9,11H2,1-2H3,(H,21,22,23)/t12-/m0/s1
InChIKeyJEGVPKAIGDUTOR-LBPRGKRZSA-N
MW386.42 g/mol
LogP2.65
Rot. Bonds3

About [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone

[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 171359207) has the molecular formula C17H25F3N6O and a molecular weight of 386.42 g/mol. Its IUPAC name is [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID171359207
Molecular FormulaC17H25F3N6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Name[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N[C@H]2CCCN(C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C17H25F3N6O/c1-24(2)14-10-13(17(18,19)20)22-15(23-14)21-12-6-5-9-26(11-12)16(27)25-7-3-4-8-25/h10,12H,3-9,11H2,1-2H3,(H,21,22,23)/t12-/m0/s1
InChIKeyJEGVPKAIGDUTOR-LBPRGKRZSA-N
XLogP2.65
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

3-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1,1-diethylurea
CID 44409731
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(trifluoromethyl)pyrimidin-2(1H)-one
CID 9983667
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-methylpyrimidin-2(1H)-one
CID 10253333
4-methyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24994945
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(piperidin-1-yl)pyrimidin-2(1H)-one
CID 44406886
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 53378928
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-(cyclohexylmethyl)urea
CID 44409730
1-Tert-butyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409890
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-neopentylurea
CID 44409891
4-(fluoromethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 118720435
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 118720437
4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperazine-1-carboxamide
CID 73669715

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 171359207) is [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone is CN(C)c1cc(C(F)(F)F)nc(N[C@H]2CCCN(C(=O)N3CCCC3)C2)n1.
What is the InChIKey of [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JEGVPKAIGDUTOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25F3N6O/c1-24(2)14-10-13(17(18,19)20)22-15(23-14)21-12-6-5-9-26(11-12)16(27)25-7-3-4-8-25/h10,12H,3-9,11H2,1-2H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 386.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 171359207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).