9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine

C13H9ClF3N7 — CID 87484951

IUPAC9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(-c3nccc(Cl)n3)c2n1
InChIInChI=1S/C13H9ClF3N7/c14-7-3-4-18-12(21-7)24-5-19-8-9(20-6-1-2-6)22-11(13(15,16)17)23-10(8)24/h3-6H,1-2H2,(H,20,22,23)
InChIKeyLJGLCNVBYCNKBS-UHFFFAOYSA-N
MW355.71 g/mol
LogP2.85
Rot. Bonds3

About 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine

9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 87484951) has the molecular formula C13H9ClF3N7 and a molecular weight of 355.71 g/mol. Its IUPAC name is 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine
PubChem CID87484951
Molecular FormulaC13H9ClF3N7
Molecular Weight355.71 g/mol
Exact Mass355.06
IUPAC Name9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(-c3nccc(Cl)n3)c2n1
InChIInChI=1S/C13H9ClF3N7/c14-7-3-4-18-12(21-7)24-5-19-8-9(20-6-1-2-6)22-11(13(15,16)17)23-10(8)24/h3-6H,1-2H2,(H,20,22,23)
InChIKeyLJGLCNVBYCNKBS-UHFFFAOYSA-N
XLogP2.85
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.71
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine (CID 87484951) is 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine is FC(F)(F)c1nc(NC2CC2)c2ncn(-c3nccc(Cl)n3)c2n1.
What is the InChIKey of 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is LJGLCNVBYCNKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N7/c14-7-3-4-18-12(21-7)24-5-19-8-9(20-6-1-2-6)22-11(13(15,16)17)23-10(8)24/h3-6H,1-2H2,(H,20,22,23).
What are the key properties of 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine?
9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 355.71 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloropyrimidin-2-yl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 87484951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).