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

C18H21F3N6OS — CID 130409011

IUPAC(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])[C@@]1(c2nc(C3CC3)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)CCNC1=O
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)/t17-/m1/s1/i2D3
InChIKeyTWFKYQOHYXXMKS-NVNSKBCASA-N
MW429.49 g/mol
LogP3.78
Rot. Bonds7

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

(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 130409011) has the molecular formula C18H21F3N6OS and a molecular weight of 429.49 g/mol. Its IUPAC name is (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
PubChem CID130409011
Molecular FormulaC18H21F3N6OS
Molecular Weight429.49 g/mol
Exact Mass429.16
IUPAC Name(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])[C@@]1(c2nc(C3CC3)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)CCNC1=O
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)/t17-/m1/s1/i2D3
InChIKeyTWFKYQOHYXXMKS-NVNSKBCASA-N
XLogP3.78
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one with MolForge

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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-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632
cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 146565751
(3R)-3-[4-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-3-methylpyrrolidin-2-one
CID 140943563
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
CID 140825965
4-N-ethyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;formonitrile;methylcyclopropane
CID 142483327
1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 162606335
2-N-(5-tert-butyl-1H-pyrazol-4-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336709
2-N-(2-cyclopropyl-5-methylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165042689
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (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) is (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])[C@@]1(c2nc(C3CC3)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)CCNC1=O.
What is the InChIKey of (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is TWFKYQOHYXXMKS-NVNSKBCASA-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)/t17-/m1/s1/i2D3.
What are the key properties of (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one?
(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 429.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 130409011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).