9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine

C14H14F3N7 — CID 91231470

IUPAC9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine
SMILESCCCNc1nc2cnc(C(F)(F)F)nc2n1-c1ccnc(C)n1
InChIInChI=1S/C14H14F3N7/c1-3-5-19-13-22-9-7-20-12(14(15,16)17)23-11(9)24(13)10-4-6-18-8(2)21-10/h4,6-7H,3,5H2,1-2H3,(H,19,22)
InChIKeyKPMVFABCTHIDJG-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.75
Rot. Bonds4

About 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine

9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine (PubChem CID 91231470) has the molecular formula C14H14F3N7 and a molecular weight of 337.31 g/mol. Its IUPAC name is 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine.

Molecular Properties

Compound Name9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine
PubChem CID91231470
Molecular FormulaC14H14F3N7
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine
SMILESCCCNc1nc2cnc(C(F)(F)F)nc2n1-c1ccnc(C)n1
InChIInChI=1S/C14H14F3N7/c1-3-5-19-13-22-9-7-20-12(14(15,16)17)23-11(9)24(13)10-4-6-18-8(2)21-10/h4,6-7H,3,5H2,1-2H3,(H,19,22)
InChIKeyKPMVFABCTHIDJG-UHFFFAOYSA-N
XLogP2.75
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine?
The IUPAC name of 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine (CID 91231470) is 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine.
What is the SMILES notation for 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine?
The canonical SMILES for 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine is CCCNc1nc2cnc(C(F)(F)F)nc2n1-c1ccnc(C)n1.
What is the InChIKey of 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine?
The InChIKey is KPMVFABCTHIDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7/c1-3-5-19-13-22-9-7-20-12(14(15,16)17)23-11(9)24(13)10-4-6-18-8(2)21-10/h4,6-7H,3,5H2,1-2H3,(H,19,22).
What are the key properties of 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine?
9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine has a molecular weight of 337.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpyrimidin-4-yl)-N-propyl-2-(trifluoromethyl)purin-8-amine is sourced from PubChem (CID 91231470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).