ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate

C24H20ClFN6O2 — CID 59353998

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1
InChIInChI=1S/C24H20ClFN6O2/c1-2-34-23(33)17-8-16(12-28-13-17)19-14-30-24(31-18-5-6-21(26)20(25)9-18)32-22(19)29-11-15-4-3-7-27-10-15/h3-10,12-14H,2,11H2,1H3,(H2,29,30,31,32)
InChIKeyXAHOTWJBZXUJHO-UHFFFAOYSA-N
MW478.92 g/mol
LogP5.26
Rot. Bonds8

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353998) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353998
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1
InChIInChI=1S/C24H20ClFN6O2/c1-2-34-23(33)17-8-16(12-28-13-17)19-14-30-24(31-18-5-6-21(26)20(25)9-18)32-22(19)29-11-15-4-3-7-27-10-15/h3-10,12-14H,2,11H2,1H3,(H2,29,30,31,32)
InChIKeyXAHOTWJBZXUJHO-UHFFFAOYSA-N
XLogP5.26
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353998) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is XAHOTWJBZXUJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-2-34-23(33)17-8-16(12-28-13-17)19-14-30-24(31-18-5-6-21(26)20(25)9-18)32-22(19)29-11-15-4-3-7-27-10-15/h3-10,12-14H,2,11H2,1H3,(H2,29,30,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 478.92 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).