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

C25H22ClFN6O2 — CID 59354628

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccccn2)c1
InChIInChI=1S/C25H22ClFN6O2/c1-2-35-24(34)17-11-16(13-28-14-17)20-15-31-25(32-19-6-7-22(27)21(26)12-19)33-23(20)30-10-8-18-5-3-4-9-29-18/h3-7,9,11-15H,2,8,10H2,1H3,(H2,30,31,32,33)
InChIKeyPQYJWEKQSHTJBD-UHFFFAOYSA-N
MW492.94 g/mol
LogP5.30
Rot. Bonds9

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354628) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354628
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccccn2)c1
InChIInChI=1S/C25H22ClFN6O2/c1-2-35-24(34)17-11-16(13-28-14-17)20-15-31-25(32-19-6-7-22(27)21(26)12-19)33-23(20)30-10-8-18-5-3-4-9-29-18/h3-7,9,11-15H,2,8,10H2,1H3,(H2,30,31,32,33)
InChIKeyPQYJWEKQSHTJBD-UHFFFAOYSA-N
XLogP5.30
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354628) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccccn2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is PQYJWEKQSHTJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-2-35-24(34)17-11-16(13-28-14-17)20-15-31-25(32-19-6-7-22(27)21(26)12-19)33-23(20)30-10-8-18-5-3-4-9-29-18/h3-7,9,11-15H,2,8,10H2,1H3,(H2,30,31,32,33).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 492.94 g/mol, XLogP of 5.30, 9 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-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).