2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine

C22H24N8 — CID 54760382

IUPAC2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4[nH]c(Nc5ccccc5)nc4n3)cc2)CC1
InChIInChI=1S/C22H24N8/c1-29-11-13-30(14-12-29)18-9-7-17(8-10-18)24-21-23-15-19-20(27-21)28-22(26-19)25-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyFKSOXOHTTFKOQL-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.59
Rot. Bonds5

About 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine

2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine (PubChem CID 54760382) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine
PubChem CID54760382
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3ncc4[nH]c(Nc5ccccc5)nc4n3)cc2)CC1
InChIInChI=1S/C22H24N8/c1-29-11-13-30(14-12-29)18-9-7-17(8-10-18)24-21-23-15-19-20(27-21)28-22(26-19)25-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyFKSOXOHTTFKOQL-UHFFFAOYSA-N
XLogP3.59
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine?
The IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine (CID 54760382) is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine.
What is the SMILES notation for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine?
The canonical SMILES for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine is CN1CCN(c2ccc(Nc3ncc4[nH]c(Nc5ccccc5)nc4n3)cc2)CC1.
What is the InChIKey of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine?
The InChIKey is FKSOXOHTTFKOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-29-11-13-30(14-12-29)18-9-7-17(8-10-18)24-21-23-15-19-20(27-21)28-22(26-19)25-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine?
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine has a molecular weight of 400.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-phenyl-7H-purine-2,8-diamine is sourced from PubChem (CID 54760382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).