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

C17H19F3N8 — CID 135374692

IUPAC4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CC(n4cccn4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N8/c1-10-14(25-16-22-8-13(17(18,19)20)15(21-2)26-16)9-24-28(10)12-6-11(7-12)27-5-3-4-23-27/h3-5,8-9,11-12H,6-7H2,1-2H3,(H2,21,22,25,26)
InChIKeySSOIWLWTUGMWOS-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.56
Rot. Bonds5

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

4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 135374692) has the molecular formula C17H19F3N8 and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID135374692
Molecular FormulaC17H19F3N8
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CC(n4cccn4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N8/c1-10-14(25-16-22-8-13(17(18,19)20)15(21-2)26-16)9-24-28(10)12-6-11(7-12)27-5-3-4-23-27/h3-5,8-9,11-12H,6-7H2,1-2H3,(H2,21,22,25,26)
InChIKeySSOIWLWTUGMWOS-UHFFFAOYSA-N
XLogP3.56
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.56
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-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 135374692) is 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3CC(n4cccn4)C3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SSOIWLWTUGMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8/c1-10-14(25-16-22-8-13(17(18,19)20)15(21-2)26-16)9-24-28(10)12-6-11(7-12)27-5-3-4-23-27/h3-5,8-9,11-12H,6-7H2,1-2H3,(H2,21,22,25,26).
What are the key properties of 4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 392.39 g/mol, XLogP of 3.56, 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-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135374692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).