ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

C31H34N6O3 — CID 68678399

IUPACethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(N4CC(C)NC(C)C4)c3)ncc2c1=O
InChIInChI=1S/C31H34N6O3/c1-4-40-30(39)27-18-37(25-12-11-21-7-5-8-22(21)13-25)29-26(28(27)38)15-32-31(35-29)34-23-9-6-10-24(14-23)36-16-19(2)33-20(3)17-36/h6,9-15,18-20,33H,4-5,7-8,16-17H2,1-3H3,(H,32,34,35)
InChIKeyYIOCMDQNCVDCNG-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.38
Rot. Bonds6

About ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 68678399) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID68678399
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Nameethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(N4CC(C)NC(C)C4)c3)ncc2c1=O
InChIInChI=1S/C31H34N6O3/c1-4-40-30(39)27-18-37(25-12-11-21-7-5-8-22(21)13-25)29-26(28(27)38)15-32-31(35-29)34-23-9-6-10-24(14-23)36-16-19(2)33-20(3)17-36/h6,9-15,18-20,33H,4-5,7-8,16-17H2,1-3H3,(H,32,34,35)
InChIKeyYIOCMDQNCVDCNG-UHFFFAOYSA-N
XLogP4.38
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 68678399) is ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(N4CC(C)NC(C)C4)c3)ncc2c1=O.
What is the InChIKey of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YIOCMDQNCVDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-40-30(39)27-18-37(25-12-11-21-7-5-8-22(21)13-25)29-26(28(27)38)15-32-31(35-29)34-23-9-6-10-24(14-23)36-16-19(2)33-20(3)17-36/h6,9-15,18-20,33H,4-5,7-8,16-17H2,1-3H3,(H,32,34,35).
What are the key properties of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68678399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).