8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one

C21H24F3N5O — CID 70655647

IUPAC8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one
SMILESCCCn1c(NCc2ccc(C(F)(F)F)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C21H24F3N5O/c1-2-11-29-19(30)16-18(27-17(26-16)14-5-3-4-6-14)28-20(29)25-12-13-7-9-15(10-8-13)21(22,23)24/h7-10,14H,2-6,11-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyTZDGPNCDEILZJI-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.82
Rot. Bonds6

About 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one

8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one (PubChem CID 70655647) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one
PubChem CID70655647
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one
SMILESCCCn1c(NCc2ccc(C(F)(F)F)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C21H24F3N5O/c1-2-11-29-19(30)16-18(27-17(26-16)14-5-3-4-6-14)28-20(29)25-12-13-7-9-15(10-8-13)21(22,23)24/h7-10,14H,2-6,11-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyTZDGPNCDEILZJI-UHFFFAOYSA-N
XLogP4.82
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one (CID 70655647) is 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one is CCCn1c(NCc2ccc(C(F)(F)F)cc2)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one?
The InChIKey is TZDGPNCDEILZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-2-11-29-19(30)16-18(27-17(26-16)14-5-3-4-6-14)28-20(29)25-12-13-7-9-15(10-8-13)21(22,23)24/h7-10,14H,2-6,11-12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one?
8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one has a molecular weight of 419.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-1-propyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-7H-purin-6-one is sourced from PubChem (CID 70655647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).