2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

C24H24N6O — CID 5330250

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C24H24N6O/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)26-24-25-17-18-7-12-22(31)30(23(18)27-24)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3,(H,25,26,27)
InChIKeyJKAYQOHHGOZXJH-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.28
Rot. Bonds4

About 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330250) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330250
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C24H24N6O/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)26-24-25-17-18-7-12-22(31)30(23(18)27-24)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3,(H,25,26,27)
InChIKeyJKAYQOHHGOZXJH-UHFFFAOYSA-N
XLogP3.28
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 5330250) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(-c5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JKAYQOHHGOZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)26-24-25-17-18-7-12-22(31)30(23(18)27-24)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 412.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).