2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one

C27H31N9O — CID 145360584

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N6CCNCC6)cc5)c4n3)cc2)CC1
InChIInChI=1S/C27H31N9O/c1-33-14-16-35(17-15-33)21-4-2-20(3-5-21)31-27-30-18-24-26(32-27)36(25(37)19-29-24)23-8-6-22(7-9-23)34-12-10-28-11-13-34/h2-9,18-19,28H,10-17H2,1H3,(H,30,31,32)
InChIKeyZFZMFGBCPRGSIK-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.08
Rot. Bonds5

About 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one

2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one (PubChem CID 145360584) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one
PubChem CID145360584
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N6CCNCC6)cc5)c4n3)cc2)CC1
InChIInChI=1S/C27H31N9O/c1-33-14-16-35(17-15-33)21-4-2-20(3-5-21)31-27-30-18-24-26(32-27)36(25(37)19-29-24)23-8-6-22(7-9-23)34-12-10-28-11-13-34/h2-9,18-19,28H,10-17H2,1H3,(H,30,31,32)
InChIKeyZFZMFGBCPRGSIK-UHFFFAOYSA-N
XLogP2.08
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one (CID 145360584) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one is CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N6CCNCC6)cc5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one?
The InChIKey is ZFZMFGBCPRGSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O/c1-33-14-16-35(17-15-33)21-4-2-20(3-5-21)31-27-30-18-24-26(32-27)36(25(37)19-29-24)23-8-6-22(7-9-23)34-12-10-28-11-13-34/h2-9,18-19,28H,10-17H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one has a molecular weight of 497.61 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one is sourced from PubChem (CID 145360584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).