2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one

C23H26F3N5O — CID 135839088

IUPAC2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
SMILESCCCn1c2nc(C3CCCC3)nc-2c2n(c1=O)CC(Cc1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H26F3N5O/c1-2-10-30-21-18(28-19(29-21)15-7-3-4-8-15)20-27-17(13-31(20)22(30)32)12-14-6-5-9-16(11-14)23(24,25)26/h5-6,9,11,15,17,27H,2-4,7-8,10,12-13H2,1H3
InChIKeyYJDBSYLJFRCFEH-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.67
Rot. Bonds5

About 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one

2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one (PubChem CID 135839088) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
PubChem CID135839088
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
SMILESCCCn1c2nc(C3CCCC3)nc-2c2n(c1=O)CC(Cc1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H26F3N5O/c1-2-10-30-21-18(28-19(29-21)15-7-3-4-8-15)20-27-17(13-31(20)22(30)32)12-14-6-5-9-16(11-14)23(24,25)26/h5-6,9,11,15,17,27H,2-4,7-8,10,12-13H2,1H3
InChIKeyYJDBSYLJFRCFEH-UHFFFAOYSA-N
XLogP4.67
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Ethyl-4-methyl-2-phenyl-3,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one
CID 135921139
(R)-8-Ethyl-4-methyl-2-phenyl-3,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one
CID 135433658
(8R)-8-ethyl-4-methyl-2-[(E)-2-phenylethenyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136000583
(S)-8-Ethyl-4-methyl-2-phenyl-3,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one
CID 136000584
(8S)-8-ethyl-4-methyl-2-[(E)-2-phenylethenyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136000715
(8R)-8-ethyl-4-methyl-2-(2,3,5-tritritiophenyl)-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 136026182
Psb 11 hydrochloride
CID 135665262
1-methyl-5-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958530
1-ethyl-5-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
CID 169958542
1-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 175681998
8-ethyl-4-methyl-2-phenyl-2,7,8,9-tetrahydro-1H-imidazo[2,1-f]purin-5-one
CID 91382346
N-[(3S,6R)-3-(2,3-difluorophenyl)-7-(ethylamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 68343056

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one?
The IUPAC name of 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one (CID 135839088) is 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one.
What is the SMILES notation for 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one?
The canonical SMILES for 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one is CCCn1c2nc(C3CCCC3)nc-2c2n(c1=O)CC(Cc1cccc(C(F)(F)F)c1)N2.
What is the InChIKey of 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one?
The InChIKey is YJDBSYLJFRCFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-2-10-30-21-18(28-19(29-21)15-7-3-4-8-15)20-27-17(13-31(20)22(30)32)12-14-6-5-9-16(11-14)23(24,25)26/h5-6,9,11,15,17,27H,2-4,7-8,10,12-13H2,1H3.
What are the key properties of 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one?
2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one has a molecular weight of 445.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-propyl-8-[[3-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one is sourced from PubChem (CID 135839088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).