ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C21H15ClFN5O2 — CID 11856490

IUPACethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C21H15ClFN5O2/c1-2-30-21(29)15-11-24-9-7-17(15)26-19-13-4-3-8-25-18(13)27-20(28-19)14-10-12(22)5-6-16(14)23/h3-11H,2H2,1H3,(H,24,25,26,27,28)
InChIKeyDEWRJGGSNSNZNH-UHFFFAOYSA-N
MW423.84 g/mol
LogP4.80
Rot. Bonds5

About ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 11856490) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID11856490
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC Nameethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C21H15ClFN5O2/c1-2-30-21(29)15-11-24-9-7-17(15)26-19-13-4-3-8-25-18(13)27-20(28-19)14-10-12(22)5-6-16(14)23/h3-11H,2H2,1H3,(H,24,25,26,27,28)
InChIKeyDEWRJGGSNSNZNH-UHFFFAOYSA-N
XLogP4.80
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 11856490) is ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2ncccc12.
What is the InChIKey of ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is DEWRJGGSNSNZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-2-30-21(29)15-11-24-9-7-17(15)26-19-13-4-3-8-25-18(13)27-20(28-19)14-10-12(22)5-6-16(14)23/h3-11H,2H2,1H3,(H,24,25,26,27,28).
What are the key properties of ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 423.84 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11856490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).