ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate

C24H22ClFN6O2S — CID 45274102

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2scnc2C)c1
InChIInChI=1S/C24H22ClFN6O2S/c1-3-34-23(33)16-8-15(10-27-11-16)18-12-29-24(31-17-4-5-20(26)19(25)9-17)32-22(18)28-7-6-21-14(2)30-13-35-21/h4-5,8-13H,3,6-7H2,1-2H3,(H2,28,29,31,32)
InChIKeyXJMQFQGETXTXST-UHFFFAOYSA-N
MW513.00 g/mol
LogP5.67
Rot. Bonds9

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 45274102) has the molecular formula C24H22ClFN6O2S and a molecular weight of 513.00 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID45274102
Molecular FormulaC24H22ClFN6O2S
Molecular Weight513.00 g/mol
Exact Mass512.12
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2scnc2C)c1
InChIInChI=1S/C24H22ClFN6O2S/c1-3-34-23(33)16-8-15(10-27-11-16)18-12-29-24(31-17-4-5-20(26)19(25)9-17)32-22(18)28-7-6-21-14(2)30-13-35-21/h4-5,8-13H,3,6-7H2,1-2H3,(H2,28,29,31,32)
InChIKeyXJMQFQGETXTXST-UHFFFAOYSA-N
XLogP5.67
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate (CID 45274102) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2scnc2C)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is XJMQFQGETXTXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2S/c1-3-34-23(33)16-8-15(10-27-11-16)18-12-29-24(31-17-4-5-20(26)19(25)9-17)32-22(18)28-7-6-21-14(2)30-13-35-21/h4-5,8-13H,3,6-7H2,1-2H3,(H2,28,29,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 513.00 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45274102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).