2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C25H30N6O2 — CID 5330343

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C25H30N6O2/c1-17-15-23(33)31(21-5-3-4-6-21)24-22(17)16-26-25(28-24)27-19-7-9-20(10-8-19)30-13-11-29(12-14-30)18(2)32/h7-10,15-16,21H,3-6,11-14H2,1-2H3,(H,26,27,28)
InChIKeyNWFSVKZROQXYRI-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330343) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330343
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C25H30N6O2/c1-17-15-23(33)31(21-5-3-4-6-21)24-22(17)16-26-25(28-24)27-19-7-9-20(10-8-19)30-13-11-29(12-14-30)18(2)32/h7-10,15-16,21H,3-6,11-14H2,1-2H3,(H,26,27,28)
InChIKeyNWFSVKZROQXYRI-UHFFFAOYSA-N
XLogP3.63
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.63
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-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 5330343) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NWFSVKZROQXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17-15-23(33)31(21-5-3-4-6-21)24-22(17)16-26-25(28-24)27-19-7-9-20(10-8-19)30-13-11-29(12-14-30)18(2)32/h7-10,15-16,21H,3-6,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.56 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).