ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate

C26H27FN6O3 — CID 11620116

IUPACethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2nc(C)c3cc(F)c(=O)n(C4CCCC4)c3n2)cn1Cc1cccnc1
InChIInChI=1S/C26H27FN6O3/c1-3-36-25(35)22-11-18(15-32(22)14-17-7-6-10-28-13-17)30-26-29-16(2)20-12-21(27)24(34)33(23(20)31-26)19-8-4-5-9-19/h6-7,10-13,15,19H,3-5,8-9,14H2,1-2H3,(H,29,30,31)
InChIKeyCRFRIOJTFICESI-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.52
Rot. Bonds7

About ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate

ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate (PubChem CID 11620116) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate
PubChem CID11620116
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Nameethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2nc(C)c3cc(F)c(=O)n(C4CCCC4)c3n2)cn1Cc1cccnc1
InChIInChI=1S/C26H27FN6O3/c1-3-36-25(35)22-11-18(15-32(22)14-17-7-6-10-28-13-17)30-26-29-16(2)20-12-21(27)24(34)33(23(20)31-26)19-8-4-5-9-19/h6-7,10-13,15,19H,3-5,8-9,14H2,1-2H3,(H,29,30,31)
InChIKeyCRFRIOJTFICESI-UHFFFAOYSA-N
XLogP4.52
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate (CID 11620116) is ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate is CCOC(=O)c1cc(Nc2nc(C)c3cc(F)c(=O)n(C4CCCC4)c3n2)cn1Cc1cccnc1.
What is the InChIKey of ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate?
The InChIKey is CRFRIOJTFICESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-3-36-25(35)22-11-18(15-32(22)14-17-7-6-10-28-13-17)30-26-29-16(2)20-12-21(27)24(34)33(23(20)31-26)19-8-4-5-9-19/h6-7,10-13,15,19H,3-5,8-9,14H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate?
ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-cyclopentyl-6-fluoro-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 11620116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).