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

C16H18F3N9 — CID 140943543

IUPAC4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3(c4ncn(C)n4)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N9/c1-9-11(23-14-21-6-10(16(17,18)19)12(20-2)24-14)7-28(25-9)15(4-5-15)13-22-8-27(3)26-13/h6-8H,4-5H2,1-3H3,(H2,20,21,23,24)
InChIKeyPVNAUNNXDVRIPU-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.45
Rot. Bonds5

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

4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943543) has the molecular formula C16H18F3N9 and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943543
Molecular FormulaC16H18F3N9
Molecular Weight393.38 g/mol
Exact Mass393.16
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3(c4ncn(C)n4)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H18F3N9/c1-9-11(23-14-21-6-10(16(17,18)19)12(20-2)24-14)7-28(25-9)15(4-5-15)13-22-8-27(3)26-13/h6-8H,4-5H2,1-3H3,(H2,20,21,23,24)
InChIKeyPVNAUNNXDVRIPU-UHFFFAOYSA-N
XLogP2.45
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943543) is 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]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-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3(c4ncn(C)n4)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PVNAUNNXDVRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N9/c1-9-11(23-14-21-6-10(16(17,18)19)12(20-2)24-14)7-28(25-9)15(4-5-15)13-22-8-27(3)26-13/h6-8H,4-5H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-[1-(1-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 393.38 g/mol, XLogP of 2.45, 5 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-methyl-1,2,4-triazol-3-yl)cyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).