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

C21H26N6O — CID 5330252

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C21H26N6O/c1-15(2)27-19(28)9-4-16-14-22-21(24-20(16)27)23-17-5-7-18(8-6-17)26-12-10-25(3)11-13-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,23,24)
InChIKeyFZMILJWYZFDXTP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.87
Rot. Bonds4

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

2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330252) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330252
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C21H26N6O/c1-15(2)27-19(28)9-4-16-14-22-21(24-20(16)27)23-17-5-7-18(8-6-17)26-12-10-25(3)11-13-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,23,24)
InChIKeyFZMILJWYZFDXTP-UHFFFAOYSA-N
XLogP2.87
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.87
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-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 5330252) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FZMILJWYZFDXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(2)27-19(28)9-4-16-14-22-21(24-20(16)27)23-17-5-7-18(8-6-17)26-12-10-25(3)11-13-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 378.48 g/mol, XLogP of 2.87, 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-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).