3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one

C16H19F3N6O2 — CID 140825965

IUPAC3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
SMILES[2H]C([2H])([2H])n1nc(C2(C)CCOC2=O)cc1Nc1ncc(C(F)(F)F)c(NCC)n1
InChIInChI=1S/C16H19F3N6O2/c1-4-20-12-9(16(17,18)19)8-21-14(23-12)22-11-7-10(24-25(11)3)15(2)5-6-27-13(15)26/h7-8H,4-6H2,1-3H3,(H2,20,21,22,23)/i3D3
InChIKeyYDBPBONUVPJSTB-HPRDVNIFSA-N
MW387.38 g/mol
LogP2.61
Rot. Bonds6

About 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one

3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one (PubChem CID 140825965) has the molecular formula C16H19F3N6O2 and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
PubChem CID140825965
Molecular FormulaC16H19F3N6O2
Molecular Weight387.38 g/mol
Exact Mass387.17
IUPAC Name3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
SMILES[2H]C([2H])([2H])n1nc(C2(C)CCOC2=O)cc1Nc1ncc(C(F)(F)F)c(NCC)n1
InChIInChI=1S/C16H19F3N6O2/c1-4-20-12-9(16(17,18)19)8-21-14(23-12)22-11-7-10(24-25(11)3)15(2)5-6-27-13(15)26/h7-8H,4-6H2,1-3H3,(H2,20,21,22,23)/i3D3
InChIKeyYDBPBONUVPJSTB-HPRDVNIFSA-N
XLogP2.61
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 155760168
CID 145419848
CID 145419848
4-N-methyl-2-N-[1-methyl-3-(7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl)pyrazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135253692
2-N-(2-cyclopropyl-5-methylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165042689
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
2-N-[1-cyclopropyl-3-[1-(triazol-2-yl)cyclopropyl]pyrazol-5-yl]-4-N-(1,1,2,2,2-pentadeuterioethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 176936440
[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
CID 71584771
(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
N-ethyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584743
4-N-ethyl-2-N-(1-ethylsulfonyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093355
4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093070
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one?
The IUPAC name of 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one (CID 140825965) is 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one.
What is the SMILES notation for 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one?
The canonical SMILES for 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one is [2H]C([2H])([2H])n1nc(C2(C)CCOC2=O)cc1Nc1ncc(C(F)(F)F)c(NCC)n1.
What is the InChIKey of 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one?
The InChIKey is YDBPBONUVPJSTB-HPRDVNIFSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-4-20-12-9(16(17,18)19)8-21-14(23-12)22-11-7-10(24-25(11)3)15(2)5-6-27-13(15)26/h7-8H,4-6H2,1-3H3,(H2,20,21,22,23)/i3D3.
What are the key properties of 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one?
3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one has a molecular weight of 387.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one is sourced from PubChem (CID 140825965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).