8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

C28H33ClN8 — CID 155058914

IUPAC8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESC#C/C=C\C(Cl)=C/CNc1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C28H33ClN8/c1-3-4-7-21(29)14-15-30-28-33-25-20-31-27(34-26(25)37(28)24-8-5-6-9-24)32-22-10-12-23(13-11-22)36-18-16-35(2)17-19-36/h1,4,7,10-14,20,24H,5-6,8-9,15-19H2,2H3,(H,30,33)(H,31,32,34)/b7-4-,21-14+
InChIKeyMSKUDNPMAKMKHJ-CGNROUMQSA-N
MW517.08 g/mol
LogP5.16
Rot. Bonds8

About 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (PubChem CID 155058914) has the molecular formula C28H33ClN8 and a molecular weight of 517.08 g/mol. Its IUPAC name is 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
PubChem CID155058914
Molecular FormulaC28H33ClN8
Molecular Weight517.08 g/mol
Exact Mass516.25
IUPAC Name8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESC#C/C=C\C(Cl)=C/CNc1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C28H33ClN8/c1-3-4-7-21(29)14-15-30-28-33-25-20-31-27(34-26(25)37(28)24-8-5-6-9-24)32-22-10-12-23(13-11-22)36-18-16-35(2)17-19-36/h1,4,7,10-14,20,24H,5-6,8-9,15-19H2,2H3,(H,30,33)(H,31,32,34)/b7-4-,21-14+
InChIKeyMSKUDNPMAKMKHJ-CGNROUMQSA-N
XLogP5.16
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine with MolForge

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Related Compounds

N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine;9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 157163357
8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
CID 170695290
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 53253064
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
CID 90466629
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The IUPAC name of 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (CID 155058914) is 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine.
What is the SMILES notation for 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The canonical SMILES for 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is C#C/C=C\C(Cl)=C/CNc1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C1CCCC1.
What is the InChIKey of 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
The InChIKey is MSKUDNPMAKMKHJ-CGNROUMQSA-N. The full InChI is InChI=1S/C28H33ClN8/c1-3-4-7-21(29)14-15-30-28-33-25-20-31-27(34-26(25)37(28)24-8-5-6-9-24)32-22-10-12-23(13-11-22)36-18-16-35(2)17-19-36/h1,4,7,10-14,20,24H,5-6,8-9,15-19H2,2H3,(H,30,33)(H,31,32,34)/b7-4-,21-14+.
What are the key properties of 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine?
8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine has a molecular weight of 517.08 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is sourced from PubChem (CID 155058914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).