8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine

C27H35N9 — CID 155058892

IUPAC8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2ccc(N(C)C)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H35N9/c1-19(2)36-25-24(31-27(36)30-21-6-10-22(11-7-21)33(3)4)18-28-26(32-25)29-20-8-12-23(13-9-20)35-16-14-34(5)15-17-35/h6-13,18-19H,14-17H2,1-5H3,(H,30,31)(H,28,29,32)
InChIKeyITAHVDZOUAMYHZ-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.71
Rot. Bonds7

About 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine

8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine (PubChem CID 155058892) has the molecular formula C27H35N9 and a molecular weight of 485.64 g/mol. Its IUPAC name is 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine.

Molecular Properties

Compound Name8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
PubChem CID155058892
Molecular FormulaC27H35N9
Molecular Weight485.64 g/mol
Exact Mass485.30
IUPAC Name8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2ccc(N(C)C)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H35N9/c1-19(2)36-25-24(31-27(36)30-21-6-10-22(11-7-21)33(3)4)18-28-26(32-25)29-20-8-12-23(13-9-20)35-16-14-34(5)15-17-35/h6-13,18-19H,14-17H2,1-5H3,(H,30,31)(H,28,29,32)
InChIKeyITAHVDZOUAMYHZ-UHFFFAOYSA-N
XLogP4.71
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.71
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

2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 172553753
2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
CID 155058831
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
8-(1,1-diphenylpropan-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375264
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide
CID 54759462
9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
CID 67408968
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
CID 54759463
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
The IUPAC name of 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine (CID 155058892) is 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine.
What is the SMILES notation for 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
The canonical SMILES for 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine is CC(C)n1c(Nc2ccc(N(C)C)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
The InChIKey is ITAHVDZOUAMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9/c1-19(2)36-25-24(31-27(36)30-21-6-10-22(11-7-21)33(3)4)18-28-26(32-25)29-20-8-12-23(13-9-20)35-16-14-34(5)15-17-35/h6-13,18-19H,14-17H2,1-5H3,(H,30,31)(H,28,29,32).
What are the key properties of 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine has a molecular weight of 485.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine is sourced from PubChem (CID 155058892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).