N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine

C22H18F3N5O — CID 10251808

IUPACN-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(-c3cccc(OCc4ccccc4)c3)c2n1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)21-28-19(27-15-9-10-15)18-20(29-21)30(13-26-18)16-7-4-8-17(11-16)31-12-14-5-2-1-3-6-14/h1-8,11,13,15H,9-10,12H2,(H,27,28,29)
InChIKeyBBZWZMZVWWYEEV-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.99
Rot. Bonds6

About N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine

N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine (PubChem CID 10251808) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine
PubChem CID10251808
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine
SMILESFC(F)(F)c1nc(NC2CC2)c2ncn(-c3cccc(OCc4ccccc4)c3)c2n1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)21-28-19(27-15-9-10-15)18-20(29-21)30(13-26-18)16-7-4-8-17(11-16)31-12-14-5-2-1-3-6-14/h1-8,11,13,15H,9-10,12H2,(H,27,28,29)
InChIKeyBBZWZMZVWWYEEV-UHFFFAOYSA-N
XLogP4.99
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine (CID 10251808) is N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine is FC(F)(F)c1nc(NC2CC2)c2ncn(-c3cccc(OCc4ccccc4)c3)c2n1.
What is the InChIKey of N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine?
The InChIKey is BBZWZMZVWWYEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)21-28-19(27-15-9-10-15)18-20(29-21)30(13-26-18)16-7-4-8-17(11-16)31-12-14-5-2-1-3-6-14/h1-8,11,13,15H,9-10,12H2,(H,27,28,29).
What are the key properties of N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine?
N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine has a molecular weight of 425.41 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 10251808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).