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

C55H65N17O2 — CID 157163357

IUPAC9-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
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1.Cc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C2CCCC2)c1
InChIInChI=1S/C28H34N8.C27H31N9O2/c1-20-6-5-7-22(18-20)31-28-32-25-19-29-27(33-26(25)36(28)24-8-3-4-9-24)30-21-10-12-23(13-11-21)35-16-14-34(2)15-17-35;1-33-13-15-34(16-14-33)21-11-9-19(10-12-21)29-26-28-18-24-25(32-26)35(22-6-2-3-7-22)27(31-24)30-20-5-4-8-23(17-20)36(37)38/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,31,32)(H,29,30,33);4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyAMPXKRYCCWAHRN-UHFFFAOYSA-N
MW996.24 g/mol
LogP10.58
Rot. Bonds13

About 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

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 (PubChem CID 157163357) has the molecular formula C55H65N17O2 and a molecular weight of 996.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID157163357
Molecular FormulaC55H65N17O2
Molecular Weight996.24 g/mol
Exact Mass995.55
IUPAC Name9-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
SMILESCN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1.Cc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C2CCCC2)c1
InChIInChI=1S/C28H34N8.C27H31N9O2/c1-20-6-5-7-22(18-20)31-28-32-25-19-29-27(33-26(25)36(28)24-8-3-4-9-24)30-21-10-12-23(13-11-21)35-16-14-34(2)15-17-35;1-33-13-15-34(16-14-33)21-11-9-19(10-12-21)29-26-28-18-24-25(32-26)35(22-6-2-3-7-22)27(31-24)30-20-5-4-8-23(17-20)36(37)38/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,31,32)(H,29,30,33);4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32)
InChIKeyAMPXKRYCCWAHRN-UHFFFAOYSA-N
XLogP10.58
TPSA191.42 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.24
LogP ≤ 510.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
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
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
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
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1.Cc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C2CCCC2)c1.
What is the InChIKey of 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?
The InChIKey is AMPXKRYCCWAHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8.C27H31N9O2/c1-20-6-5-7-22(18-20)31-28-32-25-19-29-27(33-26(25)36(28)24-8-3-4-9-24)30-21-10-12-23(13-11-21)35-16-14-34(2)15-17-35;1-33-13-15-34(16-14-33)21-11-9-19(10-12-21)29-26-28-18-24-25(32-26)35(22-6-2-3-7-22)27(31-24)30-20-5-4-8-23(17-20)36(37)38/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,31,32)(H,29,30,33);4-5,8-12,17-18,22H,2-3,6-7,13-16H2,1H3,(H,30,31)(H,28,29,32).
What are the key properties of 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?
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 has a molecular weight of 996.24 g/mol, XLogP of 10.58, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157163357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).