N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C22H19F3N6O — CID 117080841

IUPACN-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(NC3CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C22H19F3N6O/c1-32-17-9-4-14(10-26-17)19-29-20(28-16-7-8-16)18-21(30-19)31(12-27-18)11-13-2-5-15(6-3-13)22(23,24)25/h2-6,9-10,12,16H,7-8,11H2,1H3,(H,28,29,30)
InChIKeyBREWWBPDUZCNCL-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.54
Rot. Bonds6

About N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117080841) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117080841
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC NameN-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(NC3CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C22H19F3N6O/c1-32-17-9-4-14(10-26-17)19-29-20(28-16-7-8-16)18-21(30-19)31(12-27-18)11-13-2-5-15(6-3-13)22(23,24)25/h2-6,9-10,12,16H,7-8,11H2,1H3,(H,28,29,30)
InChIKeyBREWWBPDUZCNCL-UHFFFAOYSA-N
XLogP4.54
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117080841) is N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(-c2nc(NC3CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1.
What is the InChIKey of N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is BREWWBPDUZCNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-32-17-9-4-14(10-26-17)19-29-20(28-16-7-8-16)18-21(30-19)31(12-27-18)11-13-2-5-15(6-3-13)22(23,24)25/h2-6,9-10,12,16H,7-8,11H2,1H3,(H,28,29,30).
What are the key properties of N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 440.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(6-methoxy-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117080841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).