[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid

C29H36ClN7O3 — CID 123558390

IUPAC[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid
SMILESC#CCC(C)CCCC(C)n1c(N2CCOCC2CC)nc2nc(C(N)=NC(=O)O)nc(-c3cccc(Cl)c3)c21
InChIInChI=1S/C29H36ClN7O3/c1-5-9-18(3)10-7-11-19(4)37-24-23(20-12-8-13-21(30)16-20)32-27(25(31)33-29(38)39)34-26(24)35-28(37)36-14-15-40-17-22(36)6-2/h1,8,12-13,16,18-19,22H,6-7,9-11,14-15,17H2,2-4H3,(H2,31,33)(H,38,39)
InChIKeyCCYDBMZVGZEXOS-UHFFFAOYSA-N
MW566.11 g/mol
LogP5.54
Rot. Bonds10

About [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid

[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123558390) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid
PubChem CID123558390
Molecular FormulaC29H36ClN7O3
Molecular Weight566.11 g/mol
Exact Mass565.26
IUPAC Name[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid
SMILESC#CCC(C)CCCC(C)n1c(N2CCOCC2CC)nc2nc(C(N)=NC(=O)O)nc(-c3cccc(Cl)c3)c21
InChIInChI=1S/C29H36ClN7O3/c1-5-9-18(3)10-7-11-19(4)37-24-23(20-12-8-13-21(30)16-20)32-27(25(31)33-29(38)39)34-26(24)35-28(37)36-14-15-40-17-22(36)6-2/h1,8,12-13,16,18-19,22H,6-7,9-11,14-15,17H2,2-4H3,(H2,31,33)(H,38,39)
InChIKeyCCYDBMZVGZEXOS-UHFFFAOYSA-N
XLogP5.54
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 55.54
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'}, {'alert_name': 'triple_bond', '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
(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 134467720
(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
6-(3-chlorophenyl)-7-(cyclohexylmethyl)-8-morpholin-4-yl-N'-nitrosopurine-2-carboximidamide
CID 134468300
[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
CID 123165077
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
CID 144678460
carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 123139156
N'-(hydroxymethyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-methylmorpholin-4-yl)-6-(3-methylphenyl)purine-2-carboximidamide
CID 123920009
6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874118
(Z)-[amino-[(12S,15R,18R)-8-(5-chloro-3-pyridinyl)-15,18-dimethyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaen-6-yl]methylidene]carbamic acid
CID 144678349
N-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(propylamino)purin-2-yl]methylidene]formamide;benzene;methanol
CID 144678204
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid (CID 123558390) is [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid is C#CCC(C)CCCC(C)n1c(N2CCOCC2CC)nc2nc(C(N)=NC(=O)O)nc(-c3cccc(Cl)c3)c21.
What is the InChIKey of [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is CCYDBMZVGZEXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c1-5-9-18(3)10-7-11-19(4)37-24-23(20-12-8-13-21(30)16-20)32-27(25(31)33-29(38)39)34-26(24)35-28(37)36-14-15-40-17-22(36)6-2/h1,8,12-13,16,18-19,22H,6-7,9-11,14-15,17H2,2-4H3,(H2,31,33)(H,38,39).
What are the key properties of [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 566.11 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(3-chlorophenyl)-8-(3-ethylmorpholin-4-yl)-7-(6-methylnon-8-yn-2-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123558390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).