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

C18H20F3N9 — CID 176936440

IUPAC2-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
SMILES[2H]C([2H])([2H])C([2H])([2H])Nc1nc(Nc2cc(C3(n4nccn4)CC3)nn2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N9/c1-2-22-15-12(18(19,20)21)10-23-16(27-15)26-14-9-13(28-29(14)11-3-4-11)17(5-6-17)30-24-7-8-25-30/h7-11H,2-6H2,1H3,(H2,22,23,26,27)/i1D3,2D2
InChIKeyONAXCAASLFLSEM-ZBJDZAJPSA-N
MW424.45 g/mol
LogP3.33
Rot. Bonds8

About 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

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 (PubChem CID 176936440) has the molecular formula C18H20F3N9 and a molecular weight of 424.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID176936440
Molecular FormulaC18H20F3N9
Molecular Weight424.45 g/mol
Exact Mass424.21
IUPAC Name2-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
SMILES[2H]C([2H])([2H])C([2H])([2H])Nc1nc(Nc2cc(C3(n4nccn4)CC3)nn2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N9/c1-2-22-15-12(18(19,20)21)10-23-16(27-15)26-14-9-13(28-29(14)11-3-4-11)17(5-6-17)30-24-7-8-25-30/h7-11H,2-6H2,1H3,(H2,22,23,26,27)/i1D3,2D2
InChIKeyONAXCAASLFLSEM-ZBJDZAJPSA-N
XLogP3.33
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate
CID 145419864
3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
CID 140825965
(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
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943577
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-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943343
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632
4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C([2H])([2H])Nc1nc(Nc2cc(C3(n4nccn4)CC3)nn2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ONAXCAASLFLSEM-ZBJDZAJPSA-N. The full InChI is InChI=1S/C18H20F3N9/c1-2-22-15-12(18(19,20)21)10-23-16(27-15)26-14-9-13(28-29(14)11-3-4-11)17(5-6-17)30-24-7-8-25-30/h7-11H,2-6H2,1H3,(H2,22,23,26,27)/i1D3,2D2.
What are the key properties of 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?
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 has a molecular weight of 424.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176936440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).