8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine

C26H34N8 — CID 71478723

IUPAC8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine
SMILESCc1nc2c(NCCCCc3cc[nH]c3)nc(-c3ccc(N4CCN(C)CC4)cc3)nc2n1C
InChIInChI=1S/C26H34N8/c1-19-29-23-25(28-12-5-4-6-20-11-13-27-18-20)30-24(31-26(23)33(19)3)21-7-9-22(10-8-21)34-16-14-32(2)15-17-34/h7-11,13,18,27H,4-6,12,14-17H2,1-3H3,(H,28,30,31)
InChIKeyYGIZEOKHIOQVMY-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.85
Rot. Bonds8

About 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine

8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine (PubChem CID 71478723) has the molecular formula C26H34N8 and a molecular weight of 458.61 g/mol. Its IUPAC name is 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine.

Molecular Properties

Compound Name8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine
PubChem CID71478723
Molecular FormulaC26H34N8
Molecular Weight458.61 g/mol
Exact Mass458.29
IUPAC Name8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine
SMILESCc1nc2c(NCCCCc3cc[nH]c3)nc(-c3ccc(N4CCN(C)CC4)cc3)nc2n1C
InChIInChI=1S/C26H34N8/c1-19-29-23-25(28-12-5-4-6-20-11-13-27-18-20)30-24(31-26(23)33(19)3)21-7-9-22(10-8-21)34-16-14-32(2)15-17-34/h7-11,13,18,27H,4-6,12,14-17H2,1-3H3,(H,28,30,31)
InChIKeyYGIZEOKHIOQVMY-UHFFFAOYSA-N
XLogP3.85
TPSA77.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylbutyl)pteridin-4-amine
CID 71479252
5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine
CID 53390397
1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
CID 19958485
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088774
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
CID 71109457
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
8-[2-(4-methylpiperazin-1-yl)ethyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]-2,6-diphenylpteridin-7-one
CID 71111577
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404
1-[4-(3-fluoropropyl)phenyl]-4-methylpiperazine
CID 135188571
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]formamide
CID 56980971

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine?
The IUPAC name of 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine (CID 71478723) is 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine.
What is the SMILES notation for 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine?
The canonical SMILES for 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine is Cc1nc2c(NCCCCc3cc[nH]c3)nc(-c3ccc(N4CCN(C)CC4)cc3)nc2n1C.
What is the InChIKey of 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine?
The InChIKey is YGIZEOKHIOQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8/c1-19-29-23-25(28-12-5-4-6-20-11-13-27-18-20)30-24(31-26(23)33(19)3)21-7-9-22(10-8-21)34-16-14-32(2)15-17-34/h7-11,13,18,27H,4-6,12,14-17H2,1-3H3,(H,28,30,31).
What are the key properties of 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine?
8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine has a molecular weight of 458.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine is sourced from PubChem (CID 71478723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).