ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate

C26H32N6O3 — CID 5330280

IUPACethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C26H32N6O3/c1-3-35-25(34)22-17(2)21-16-28-26(30-23(21)32(24(22)33)20-6-4-5-7-20)29-18-8-10-19(11-9-18)31-14-12-27-13-15-31/h8-11,16,20,27H,3-7,12-15H2,1-2H3,(H,28,29,30)
InChIKeyHWESTUDJJGQKRI-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.54
Rot. Bonds6

About ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 5330280) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID5330280
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Nameethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C26H32N6O3/c1-3-35-25(34)22-17(2)21-16-28-26(30-23(21)32(24(22)33)20-6-4-5-7-20)29-18-8-10-19(11-9-18)31-14-12-27-13-15-31/h8-11,16,20,27H,3-7,12-15H2,1-2H3,(H,28,29,30)
InChIKeyHWESTUDJJGQKRI-UHFFFAOYSA-N
XLogP3.54
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 5330280) is ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HWESTUDJJGQKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-3-35-25(34)22-17(2)21-16-28-26(30-23(21)32(24(22)33)20-6-4-5-7-20)29-18-8-10-19(11-9-18)31-14-12-27-13-15-31/h8-11,16,20,27H,3-7,12-15H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyclopentyl-5-methyl-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 5330280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).