9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine

C27H33N9 — CID 54760771

IUPAC9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
SMILESCc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c1nc(Nc1cccnc1)n2C1CCCC1
InChIInChI=1S/C27H33N9/c1-19-24-25(36(23-7-3-4-8-23)27(32-24)31-21-6-5-13-28-18-21)33-26(29-19)30-20-9-11-22(12-10-20)35-16-14-34(2)15-17-35/h5-6,9-13,18,23H,3-4,7-8,14-17H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyRMERYNJGRCERRO-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.88
Rot. Bonds6

About 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine

9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine (PubChem CID 54760771) has the molecular formula C27H33N9 and a molecular weight of 483.62 g/mol. Its IUPAC name is 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
PubChem CID54760771
Molecular FormulaC27H33N9
Molecular Weight483.62 g/mol
Exact Mass483.29
IUPAC Name9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
SMILESCc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c1nc(Nc1cccnc1)n2C1CCCC1
InChIInChI=1S/C27H33N9/c1-19-24-25(36(23-7-3-4-8-23)27(32-24)31-21-6-5-13-28-18-21)33-26(29-19)30-20-9-11-22(12-10-20)35-16-14-34(2)15-17-35/h5-6,9-13,18,23H,3-4,7-8,14-17H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyRMERYNJGRCERRO-UHFFFAOYSA-N
XLogP4.88
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
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-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679
8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
CID 68605600
2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 172553753
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
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
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919680

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine (CID 54760771) is 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine is Cc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c1nc(Nc1cccnc1)n2C1CCCC1.
What is the InChIKey of 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine?
The InChIKey is RMERYNJGRCERRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9/c1-19-24-25(36(23-7-3-4-8-23)27(32-24)31-21-6-5-13-28-18-21)33-26(29-19)30-20-9-11-22(12-10-20)35-16-14-34(2)15-17-35/h5-6,9-13,18,23H,3-4,7-8,14-17H2,1-2H3,(H,31,32)(H,29,30,33).
What are the key properties of 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine?
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine has a molecular weight of 483.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine is sourced from PubChem (CID 54760771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).