6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C25H30N6O2 — CID 5330279

IUPAC6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C25H30N6O2/c1-16-21-15-27-25(28-18-7-9-19(10-8-18)30-13-11-26-12-14-30)29-23(21)31(20-5-3-4-6-20)24(33)22(16)17(2)32/h7-10,15,20,26H,3-6,11-14H2,1-2H3,(H,27,28,29)
InChIKeyQJWIKMKAGFNAJH-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.57
Rot. Bonds5

About 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330279) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330279
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C25H30N6O2/c1-16-21-15-27-25(28-18-7-9-19(10-8-18)30-13-11-26-12-14-30)29-23(21)31(20-5-3-4-6-20)24(33)22(16)17(2)32/h7-10,15,20,26H,3-6,11-14H2,1-2H3,(H,27,28,29)
InChIKeyQJWIKMKAGFNAJH-UHFFFAOYSA-N
XLogP3.57
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 5330279) is 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QJWIKMKAGFNAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16-21-15-27-25(28-18-7-9-19(10-8-18)30-13-11-26-12-14-30)29-23(21)31(20-5-3-4-6-20)24(33)22(16)17(2)32/h7-10,15,20,26H,3-6,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-8-cyclopentyl-5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).