4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H21F3N8 — CID 69093834

IUPAC4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C(C)(C)c3cnn(C)c3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C17H21F3N8/c1-10-13(8-24-28(10)16(2,3)11-6-23-27(5)9-11)25-15-22-7-12(17(18,19)20)14(21-4)26-15/h6-9H,1-5H3,(H2,21,22,25,26)
InChIKeyKOWIAHBRQOTYNO-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.30
Rot. Bonds5

About 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093834) has the molecular formula C17H21F3N8 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093834
Molecular FormulaC17H21F3N8
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C(C)(C)c3cnn(C)c3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C17H21F3N8/c1-10-13(8-24-28(10)16(2,3)11-6-23-27(5)9-11)25-15-22-7-12(17(18,19)20)14(21-4)26-15/h6-9H,1-5H3,(H2,21,22,25,26)
InChIKeyKOWIAHBRQOTYNO-UHFFFAOYSA-N
XLogP3.30
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Dnl-201
CID 69093374
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
2,2-Dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093834) is 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C(C)(C)c3cnn(C)c3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KOWIAHBRQOTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N8/c1-10-13(8-24-28(10)16(2,3)11-6-23-27(5)9-11)25-15-22-7-12(17(18,19)20)14(21-4)26-15/h6-9H,1-5H3,(H2,21,22,25,26).
What are the key properties of 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 394.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).