(7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one

C104H127BrCl4N24O5 — CID 159849373

About (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one

(7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one (PubChem CID 159849373) has the molecular formula C104H127BrCl4N24O5 and a molecular weight of 2015.04 g/mol. Its IUPAC name is (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one.

Molecular Properties

• Compound Name: (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
• PubChem CID: 159849373
• Molecular Formula: C104H127BrCl4N24O5
• Molecular Weight: 2015.04 g/mol
• Exact Mass: 2010.84
• IUPAC Name: (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one
• SMILES: CCN1C(=O)c2c(nc(NC3(CO)CC=CC3)n2Cc2ccc(C)c(Cl)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2cc(Cl)c(C)c(Cl)c2)N2CC3(CCCC3)N=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2C[C@@H](C)N=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
• InChI: InChI=1S/C30H35ClN6O.C27H34Cl2N6O.C24H31BrN6O.C23H27ClN6O2/c1-3-35-28(38)26-27(37-19-24(33-30(35)37)16-21-10-6-4-7-11-21)34-29(32-23-12-8-5-9-13-23)36(26)18-22-15-14-20(2)25(31)17-22;1-3-33-24(36)22-23(35-16-27(32-26(33)35)11-7-8-12-27)31-25(30-19-9-5-4-6-10-19)34(22)15-18-13-20(28)17(2)21(29)14-18;1-4-29-22(32)20-21(31-13-16(3)26-24(29)31)28-23(27-18-8-6-5-7-9-18)30(20)14-17-11-10-15(2)19(25)12-17;1-3-28-20(32)18-19(29-11-10-25-22(28)29)26-21(27-23(14-31)8-4-5-9-23)30(18)13-16-7-6-15(2)17(24)12-16/h4,6-7,10-11,14-15,17,23-24H,3,5,8-9,12-13,16,18-19H2,1-2H3,(H,32,34);13-14,19H,3-12,15-16H2,1-2H3,(H,30,31);10-12,16,18H,4-9,13-14H2,1-3H3,(H,27,28);4-7,12,31H,3,8-11,13-14H2,1-2H3,(H,26,27)/t24-;;16-;/m1.1./s1
• InChIKey: NPSPIRMEOIAYQX-QYSRXNRKSA-N
• XLogP: 19.98
• TPSA: 283.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.04
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?

The IUPAC name of (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one (CID 159849373) is (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one.

What is the SMILES notation for (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?

The canonical SMILES for (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one is CCN1C(=O)c2c(nc(NC3(CO)CC=CC3)n2Cc2ccc(C)c(Cl)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2cc(Cl)c(C)c(Cl)c2)N2CC3(CCCC3)N=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2C[C@@H](C)N=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12.

What is the InChIKey of (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?

The InChIKey is NPSPIRMEOIAYQX-QYSRXNRKSA-N. The full InChI is InChI=1S/C30H35ClN6O.C27H34Cl2N6O.C24H31BrN6O.C23H27ClN6O2/c1-3-35-28(38)26-27(37-19-24(33-30(35)37)16-21-10-6-4-7-11-21)34-29(32-23-12-8-5-9-13-23)36(26)18-22-15-14-20(2)25(31)17-22;1-3-33-24(36)22-23(35-16-27(32-26(33)35)11-7-8-12-27)31-25(30-19-9-5-4-6-10-19)34(22)15-18-13-20(28)17(2)21(29)14-18;1-4-29-22(32)20-21(31-13-16(3)26-24(29)31)28-23(27-18-8-6-5-7-9-18)30(20)14-17-11-10-15(2)19(25)12-17;1-3-28-20(32)18-19(29-11-10-25-22(28)29)26-21(27-23(14-31)8-4-5-9-23)30(18)13-16-7-6-15(2)17(24)12-16/h4,6-7,10-11,14-15,17,23-24H,3,5,8-9,12-13,16,18-19H2,1-2H3,(H,32,34);13-14,19H,3-12,15-16H2,1-2H3,(H,30,31);10-12,16,18H,4-9,13-14H2,1-3H3,(H,27,28);4-7,12,31H,3,8-11,13-14H2,1-2H3,(H,26,27)/t24-;;16-;/m1.1./s1.

What are the key properties of (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one?

(7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one has a molecular weight of 2015.04 g/mol, XLogP of 19.98, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-benzyl-3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7-methyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-[[1-(hydroxymethyl)cyclopent-3-en-1-yl]amino]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-(cyclohexylamino)-3-[(3,5-dichloro-4-methylphenyl)methyl]-5-ethylspiro[8H-imidazo[2,1-b]purine-7,1'-cyclopentane]-4-one is sourced from PubChem (CID 159849373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).