2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine

C20H19ClF3N7 — CID 175531945

IUPAC2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine
SMILESCNc1nc2cnc(Cl)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C20H19ClF3N7/c1-11(2)30-10-15(20(22,23)24)28-16(30)13-6-4-12(5-7-13)9-31-17-14(27-19(31)25-3)8-26-18(21)29-17/h4-8,10-11H,9H2,1-3H3,(H,25,27)
InChIKeyLYBZOMXBLYNVEA-UHFFFAOYSA-N
MW449.87 g/mol
LogP5.03
Rot. Bonds5

About 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine

2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine (PubChem CID 175531945) has the molecular formula C20H19ClF3N7 and a molecular weight of 449.87 g/mol. Its IUPAC name is 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine
PubChem CID175531945
Molecular FormulaC20H19ClF3N7
Molecular Weight449.87 g/mol
Exact Mass449.13
IUPAC Name2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine
SMILESCNc1nc2cnc(Cl)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C20H19ClF3N7/c1-11(2)30-10-15(20(22,23)24)28-16(30)13-6-4-12(5-7-13)9-31-17-14(27-19(31)25-3)8-26-18(21)29-17/h4-8,10-11H,9H2,1-3H3,(H,25,27)
InChIKeyLYBZOMXBLYNVEA-UHFFFAOYSA-N
XLogP5.03
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine?
The IUPAC name of 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine (CID 175531945) is 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine.
What is the SMILES notation for 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine?
The canonical SMILES for 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine is CNc1nc2cnc(Cl)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine?
The InChIKey is LYBZOMXBLYNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7/c1-11(2)30-10-15(20(22,23)24)28-16(30)13-6-4-12(5-7-13)9-31-17-14(27-19(31)25-3)8-26-18(21)29-17/h4-8,10-11H,9H2,1-3H3,(H,25,27).
What are the key properties of 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine?
2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine has a molecular weight of 449.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-amine is sourced from PubChem (CID 175531945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).