4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H21F3N8 — CID 69281631

IUPAC4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C(C)(C)c3ccn(C)n3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H21F3N8/c1-10-12(9-28(25-10)16(2,3)13-6-7-27(5)26-13)23-15-22-8-11(17(18,19)20)14(21-4)24-15/h6-9H,1-5H3,(H2,21,22,23,24)
InChIKeyUOQQMPCVQHSYIB-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.30
Rot. Bonds5

About 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69281631) has the molecular formula C17H21F3N8 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69281631
Molecular FormulaC17H21F3N8
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C(C)(C)c3ccn(C)n3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H21F3N8/c1-10-12(9-28(25-10)16(2,3)13-6-7-27(5)26-13)23-15-22-8-11(17(18,19)20)14(21-4)24-15/h6-9H,1-5H3,(H2,21,22,23,24)
InChIKeyUOQQMPCVQHSYIB-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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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69281631) is 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C(C)(C)c3ccn(C)n3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is UOQQMPCVQHSYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N8/c1-10-12(9-28(25-10)16(2,3)13-6-7-27(5)26-13)23-15-22-8-11(17(18,19)20)14(21-4)24-15/h6-9H,1-5H3,(H2,21,22,23,24).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-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-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69281631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).