9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

C28H34N8 — CID 54761310

IUPAC9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C2CCCC2)c1
InChIInChI=1S/C28H34N8/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/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyNMRCDQABODRVFG-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.49
Rot. Bonds6

About 9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine

9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (PubChem CID 54761310) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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
PubChem CID54761310
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
SMILESCc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C2CCCC2)c1
InChIInChI=1S/C28H34N8/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/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyNMRCDQABODRVFG-UHFFFAOYSA-N
XLogP5.49
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
The IUPAC name of 9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine (CID 54761310) is 9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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?
The canonical SMILES for 9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine is 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?
The InChIKey is NMRCDQABODRVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/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/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,31,32)(H,29,30,33).
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-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine has a molecular weight of 482.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 54761310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).