ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

C24H36N6O3 — CID 68584492

IUPACethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(C2CCCCC2)c2nc(NCCCN3CCN(C)CC3)ncc2c1=O
InChIInChI=1S/C24H36N6O3/c1-3-33-23(32)20-17-30(18-8-5-4-6-9-18)22-19(21(20)31)16-26-24(27-22)25-10-7-11-29-14-12-28(2)13-15-29/h16-18H,3-15H2,1-2H3,(H,25,26,27)
InChIKeyJNVQVPRXYXMWRZ-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.52
Rot. Bonds8

About ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 68584492) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID68584492
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Nameethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(C2CCCCC2)c2nc(NCCCN3CCN(C)CC3)ncc2c1=O
InChIInChI=1S/C24H36N6O3/c1-3-33-23(32)20-17-30(18-8-5-4-6-9-18)22-19(21(20)31)16-26-24(27-22)25-10-7-11-29-14-12-28(2)13-15-29/h16-18H,3-15H2,1-2H3,(H,25,26,27)
InChIKeyJNVQVPRXYXMWRZ-UHFFFAOYSA-N
XLogP2.52
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 68584492) is ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cn(C2CCCCC2)c2nc(NCCCN3CCN(C)CC3)ncc2c1=O.
What is the InChIKey of ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JNVQVPRXYXMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-3-33-23(32)20-17-30(18-8-5-4-6-9-18)22-19(21(20)31)16-26-24(27-22)25-10-7-11-29-14-12-28(2)13-15-29/h16-18H,3-15H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68584492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).