3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one

C18H21F3N6OS — CID 162370169

IUPAC3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
SMILESCCNc1nc(Nc2sc(C3(C)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N6OS/c1-3-22-12-10(18(19,20)21)8-24-16(26-12)27-13-11(9-4-5-9)25-15(29-13)17(2)6-7-23-14(17)28/h8-9H,3-7H2,1-2H3,(H,23,28)(H2,22,24,26,27)
InChIKeyTWFKYQOHYXXMKS-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.78
Rot. Bonds6

About 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one

3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one (PubChem CID 162370169) has the molecular formula C18H21F3N6OS and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
PubChem CID162370169
Molecular FormulaC18H21F3N6OS
Molecular Weight426.47 g/mol
Exact Mass426.14
IUPAC Name3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
SMILESCCNc1nc(Nc2sc(C3(C)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N6OS/c1-3-22-12-10(18(19,20)21)8-24-16(26-12)27-13-11(9-4-5-9)25-15(29-13)17(2)6-7-23-14(17)28/h8-9H,3-7H2,1-2H3,(H,23,28)(H2,22,24,26,27)
InChIKeyTWFKYQOHYXXMKS-UHFFFAOYSA-N
XLogP3.78
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanamide
CID 130419525
(3,3-Difluoropyrrolidin-1-yl)-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]methanone
CID 130419639
2-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419714
2-[5-[[4-Cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419722
2-[5-[[4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419724
1,3-Dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 162370164
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167
3-[4-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370171
(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409011
(3S)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409072
4-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368531

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one (CID 162370169) is 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one is CCNc1nc(Nc2sc(C3(C)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?
The InChIKey is TWFKYQOHYXXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6OS/c1-3-22-12-10(18(19,20)21)8-24-16(26-12)27-13-11(9-4-5-9)25-15(29-13)17(2)6-7-23-14(17)28/h8-9H,3-7H2,1-2H3,(H,23,28)(H2,22,24,26,27).
What are the key properties of 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?
3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one has a molecular weight of 426.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 162370169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).