(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one

C96H120Br3ClN22O7 — CID 158765490

IUPAC(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(CC3CCOCC3)n2Cc2ccc(C)c(Br)c2)N2CCCN=C12.CCN1C(=O)c2c(nc(CC3CCOCC3)n2Cc2ccc(C)c(Cl)c2)N2CCCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2ccc(C)c(Br)c2)N2CCN=C12
InChIInChI=1S/C26H33BrN6O.C24H30BrN5O2.C24H30ClN5O2.C22H27BrN6O2/c1-3-31-24(34)22-23(33-21-11-7-10-20(21)29-26(31)33)30-25(28-18-8-5-4-6-9-18)32(22)15-17-13-12-16(2)19(27)14-17;2*1-3-28-23(31)21-22(29-10-4-9-26-24(28)29)27-20(14-17-7-11-32-12-8-17)30(21)15-18-6-5-16(2)19(25)13-18;1-3-27-20(30)18-19(28-9-8-24-22(27)28)26-21(25-16-6-10-31-11-7-16)29(18)13-15-5-4-14(2)17(23)12-15/h12-14,18,20-21H,3-11,15H2,1-2H3,(H,28,30);2*5-6,13,17H,3-4,7-12,14-15H2,1-2H3;4-5,12,16H,3,6-11,13H2,1-2H3,(H,25,26)/t20-,21+;;;/m1.../s1
InChIKeyIPEYHBPJLVIYJM-ZWKKEICBSA-N
MW1969.33 g/mol
LogP16.48
Rot. Bonds20

About (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one

(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one (PubChem CID 158765490) has the molecular formula C96H120Br3ClN22O7 and a molecular weight of 1969.33 g/mol. Its IUPAC name is (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one.

Molecular Properties

Compound Name(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
PubChem CID158765490
Molecular FormulaC96H120Br3ClN22O7
Molecular Weight1969.33 g/mol
Exact Mass1964.69
IUPAC Name(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
SMILESCCN1C(=O)c2c(nc(CC3CCOCC3)n2Cc2ccc(C)c(Br)c2)N2CCCN=C12.CCN1C(=O)c2c(nc(CC3CCOCC3)n2Cc2ccc(C)c(Cl)c2)N2CCCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2ccc(C)c(Br)c2)N2CCN=C12
InChIInChI=1S/C26H33BrN6O.C24H30BrN5O2.C24H30ClN5O2.C22H27BrN6O2/c1-3-31-24(34)22-23(33-21-11-7-10-20(21)29-26(31)33)30-25(28-18-8-5-4-6-9-18)32(22)15-17-13-12-16(2)19(27)14-17;2*1-3-28-23(31)21-22(29-10-4-9-26-24(28)29)27-20(14-17-7-11-32-12-8-17)30(21)15-18-6-5-16(2)19(25)13-18;1-3-27-20(30)18-19(28-9-8-24-22(27)28)26-21(25-16-6-10-31-11-7-16)29(18)13-15-5-4-14(2)17(23)12-15/h12-14,18,20-21H,3-11,15H2,1-2H3,(H,28,30);2*5-6,13,17H,3-4,7-12,14-15H2,1-2H3;4-5,12,16H,3,6-11,13H2,1-2H3,(H,25,26)/t20-,21+;;;/m1.../s1
InChIKeyIPEYHBPJLVIYJM-ZWKKEICBSA-N
XLogP16.48
TPSA266.67 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.33
LogP ≤ 516.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one with MolForge

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Related Compounds

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione
CID 159772589
(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
(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3,4-dimethylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 160627719

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
The IUPAC name of (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one (CID 158765490) is (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one.
What is the SMILES notation for (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
The canonical SMILES for (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one is CCN1C(=O)c2c(nc(CC3CCOCC3)n2Cc2ccc(C)c(Br)c2)N2CCCN=C12.CCN1C(=O)c2c(nc(CC3CCOCC3)n2Cc2ccc(C)c(Cl)c2)N2CCCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2ccc(C)c(Br)c2)N2CCN=C12.
What is the InChIKey of (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
The InChIKey is IPEYHBPJLVIYJM-ZWKKEICBSA-N. The full InChI is InChI=1S/C26H33BrN6O.C24H30BrN5O2.C24H30ClN5O2.C22H27BrN6O2/c1-3-31-24(34)22-23(33-21-11-7-10-20(21)29-26(31)33)30-25(28-18-8-5-4-6-9-18)32(22)15-17-13-12-16(2)19(27)14-17;2*1-3-28-23(31)21-22(29-10-4-9-26-24(28)29)27-20(14-17-7-11-32-12-8-17)30(21)15-18-6-5-16(2)19(25)13-18;1-3-27-20(30)18-19(28-9-8-24-22(27)28)26-21(25-16-6-10-31-11-7-16)29(18)13-15-5-4-14(2)17(23)12-15/h12-14,18,20-21H,3-11,15H2,1-2H3,(H,28,30);2*5-6,13,17H,3-4,7-12,14-15H2,1-2H3;4-5,12,16H,3,6-11,13H2,1-2H3,(H,25,26)/t20-,21+;;;/m1.../s1.
What are the key properties of (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
(11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one has a molecular weight of 1969.33 g/mol, XLogP of 16.48, 20 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-[(3-bromo-4-methylphenyl)methyl]-4-(cyclohexylamino)-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-bromo-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-5-ethyl-2-(oxan-4-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one is sourced from PubChem (CID 158765490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).