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

C20H13ClFN5O2 — CID 11856229

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C20H13ClFN5O2/c1-29-20(28)14-10-23-8-6-16(14)25-18-12-3-2-7-24-17(12)26-19(27-18)13-9-11(21)4-5-15(13)22/h2-10H,1H3,(H,23,24,25,26,27)
InChIKeySFTXPYTYRKYOES-UHFFFAOYSA-N
MW409.81 g/mol
LogP4.41
Rot. Bonds4

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 11856229) has the molecular formula C20H13ClFN5O2 and a molecular weight of 409.81 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID11856229
Molecular FormulaC20H13ClFN5O2
Molecular Weight409.81 g/mol
Exact Mass409.07
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C20H13ClFN5O2/c1-29-20(28)14-10-23-8-6-16(14)25-18-12-3-2-7-24-17(12)26-19(27-18)13-9-11(21)4-5-15(13)22/h2-10H,1H3,(H,23,24,25,26,27)
InChIKeySFTXPYTYRKYOES-UHFFFAOYSA-N
XLogP4.41
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 11856229) is methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2ncccc12.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is SFTXPYTYRKYOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O2/c1-29-20(28)14-10-23-8-6-16(14)25-18-12-3-2-7-24-17(12)26-19(27-18)13-9-11(21)4-5-15(13)22/h2-10H,1H3,(H,23,24,25,26,27).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 409.81 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11856229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).