ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate

C23H33N5O3 — CID 68583351

IUPACethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(C2CCCCC2)c2nc(NCCCN3CCCC3)ncc2c1=O
InChIInChI=1S/C23H33N5O3/c1-2-31-22(30)19-16-28(17-9-4-3-5-10-17)21-18(20(19)29)15-25-23(26-21)24-11-8-14-27-12-6-7-13-27/h15-17H,2-14H2,1H3,(H,24,25,26)
InChIKeyOJQRAVAUPUELHH-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.37
Rot. Bonds8

About ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 68583351) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID68583351
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Nameethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(C2CCCCC2)c2nc(NCCCN3CCCC3)ncc2c1=O
InChIInChI=1S/C23H33N5O3/c1-2-31-22(30)19-16-28(17-9-4-3-5-10-17)21-18(20(19)29)15-25-23(26-21)24-11-8-14-27-12-6-7-13-27/h15-17H,2-14H2,1H3,(H,24,25,26)
InChIKeyOJQRAVAUPUELHH-UHFFFAOYSA-N
XLogP3.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 68583351) is ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cn(C2CCCCC2)c2nc(NCCCN3CCCC3)ncc2c1=O.
What is the InChIKey of ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OJQRAVAUPUELHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-2-31-22(30)19-16-28(17-9-4-3-5-10-17)21-18(20(19)29)15-25-23(26-21)24-11-8-14-27-12-6-7-13-27/h15-17H,2-14H2,1H3,(H,24,25,26).
What are the key properties of ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).