9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine

C30H34ClN5O3 — CID 171621166

IUPAC9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine
SMILESC=C/C=C(\C=C/C)COc1nc(N(C)Cc2ccc(OC)cc2OC)c2ncn(CC3=CCCC(Cl)=C3)c2n1
InChIInChI=1S/C30H34ClN5O3/c1-6-9-21(10-7-2)19-39-30-33-28(35(3)18-23-13-14-25(37-4)16-26(23)38-5)27-29(34-30)36(20-32-27)17-22-11-8-12-24(31)15-22/h6-7,9-11,13-16,20H,1,8,12,17-19H2,2-5H3/b10-7-,21-9+
InChIKeyUAUFXOOGWMZMCO-VQZDXTBYSA-N
MW548.09 g/mol
LogP6.39
Rot. Bonds12

About 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine

9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine (PubChem CID 171621166) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine.

Molecular Properties

Compound Name9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine
PubChem CID171621166
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Name9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine
SMILESC=C/C=C(\C=C/C)COc1nc(N(C)Cc2ccc(OC)cc2OC)c2ncn(CC3=CCCC(Cl)=C3)c2n1
InChIInChI=1S/C30H34ClN5O3/c1-6-9-21(10-7-2)19-39-30-33-28(35(3)18-23-13-14-25(37-4)16-26(23)38-5)27-29(34-30)36(20-32-27)17-22-11-8-12-24(31)15-22/h6-7,9-11,13-16,20H,1,8,12,17-19H2,2-5H3/b10-7-,21-9+
InChIKeyUAUFXOOGWMZMCO-VQZDXTBYSA-N
XLogP6.39
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
CID 171621167
3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621168
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazine
CID 143368421
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621142
2-(3,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 36999617
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
(6-amino-1-methylimidazo[4,5-c]pyridin-4-yl)-[(2,4-dimethoxyphenyl)methyl]carbamic acid;2-methylpropan-2-ol
CID 172729356
2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
CID 177331843
2-(4-chlorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 112781383
3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
CID 159059462
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104

Frequently Asked Questions

What is the IUPAC name of 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine?
The IUPAC name of 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine (CID 171621166) is 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine.
What is the SMILES notation for 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine?
The canonical SMILES for 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine is C=C/C=C(\C=C/C)COc1nc(N(C)Cc2ccc(OC)cc2OC)c2ncn(CC3=CCCC(Cl)=C3)c2n1.
What is the InChIKey of 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine?
The InChIKey is UAUFXOOGWMZMCO-VQZDXTBYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-6-9-21(10-7-2)19-39-30-33-28(35(3)18-23-13-14-25(37-4)16-26(23)38-5)27-29(34-30)36(20-32-27)17-22-11-8-12-24(31)15-22/h6-7,9-11,13-16,20H,1,8,12,17-19H2,2-5H3/b10-7-,21-9+.
What are the key properties of 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine?
9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine has a molecular weight of 548.09 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine is sourced from PubChem (CID 171621166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).