4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H20F3N9 — CID 135374362

IUPAC4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(CC3(Cn4cncn4)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N9/c1-11-13(25-15-23-5-12(17(18,19)20)14(21-2)26-15)6-28(27-11)7-16(3-4-16)8-29-10-22-9-24-29/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,21,23,25,26)
InChIKeyFTVFFZBQMLHNSC-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.86
Rot. Bonds7

About 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 135374362) has the molecular formula C17H20F3N9 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID135374362
Molecular FormulaC17H20F3N9
Molecular Weight407.40 g/mol
Exact Mass407.18
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(CC3(Cn4cncn4)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N9/c1-11-13(25-15-23-5-12(17(18,19)20)14(21-2)26-15)6-28(27-11)7-16(3-4-16)8-29-10-22-9-24-29/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,21,23,25,26)
InChIKeyFTVFFZBQMLHNSC-UHFFFAOYSA-N
XLogP2.86
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
4-N-methyl-2-N-[3-methyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69080530
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
2-N-[1-[(7S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943485
4-N-methyl-2-N-(3-methyl-1-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093697
2-N-[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595821
(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 140943482
(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
CID 131994940
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
4-N-methyl-2-N-[3-methyl-1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281596
2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146292958

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 135374362) is 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(CC3(Cn4cncn4)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is FTVFFZBQMLHNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N9/c1-11-13(25-15-23-5-12(17(18,19)20)14(21-2)26-15)6-28(27-11)7-16(3-4-16)8-29-10-22-9-24-29/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,21,23,25,26).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 407.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135374362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).