(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

C27H33ClN8O3 — CID 134468558

IUPAC(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
SMILESCC1CCC(Cn2c(N3CC(=O)N(C)C[C@H]3C)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C27H33ClN8O3/c1-15-7-9-17(10-8-15)13-36-22-21(18-5-4-6-19(28)11-18)30-25(23(29)31-27(38)39)32-24(22)33-26(36)35-14-20(37)34(3)12-16(35)2/h4-6,11,15-17H,7-10,12-14H2,1-3H3,(H2,29,31)(H,38,39)/t15?,16-,17?/m1/s1
InChIKeyGECRKVXIZRTEOO-AQFXKWCLSA-N
MW553.07 g/mol
LogP4.02
Rot. Bonds5

About (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 134468558) has the molecular formula C27H33ClN8O3 and a molecular weight of 553.07 g/mol. Its IUPAC name is (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
PubChem CID134468558
Molecular FormulaC27H33ClN8O3
Molecular Weight553.07 g/mol
Exact Mass552.24
IUPAC Name(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
SMILESCC1CCC(Cn2c(N3CC(=O)N(C)C[C@H]3C)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C27H33ClN8O3/c1-15-7-9-17(10-8-15)13-36-22-21(18-5-4-6-19(28)11-18)30-25(23(29)31-27(38)39)32-24(22)33-26(36)35-14-20(37)34(3)12-16(35)2/h4-6,11,15-17H,7-10,12-14H2,1-3H3,(H2,29,31)(H,38,39)/t15?,16-,17?/m1/s1
InChIKeyGECRKVXIZRTEOO-AQFXKWCLSA-N
XLogP4.02
TPSA142.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.07
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
CID 123165077
N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
CID 144678204
N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
CID 123920009
6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
CID 134468300
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
CID 144678460
(Z)-[amino-[6-(5-chloro-6-methyl-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 144678325
7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-morpholin-4-ylpurine-2-carboxylic acid
CID 118558794
(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 134467720
3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819517
3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632401
N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
CID 136632769

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (CID 134468558) is (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is CC1CCC(Cn2c(N3CC(=O)N(C)C[C@H]3C)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The InChIKey is GECRKVXIZRTEOO-AQFXKWCLSA-N. The full InChI is InChI=1S/C27H33ClN8O3/c1-15-7-9-17(10-8-15)13-36-22-21(18-5-4-6-19(28)11-18)30-25(23(29)31-27(38)39)32-24(22)33-26(36)35-14-20(37)34(3)12-16(35)2/h4-6,11,15-17H,7-10,12-14H2,1-3H3,(H2,29,31)(H,38,39)/t15?,16-,17?/m1/s1.
What are the key properties of (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 553.07 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 134468558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).