ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C24H25ClFN5O3 — CID 59353642

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCC(CO)C2)c1
InChIInChI=1S/C24H25ClFN5O3/c1-2-34-23(33)17-8-16(10-27-11-17)19-12-28-24(29-18-5-6-21(26)20(25)9-18)30-22(19)31-7-3-4-15(13-31)14-32/h5-6,8-12,15,32H,2-4,7,13-14H2,1H3,(H,28,29,30)
InChIKeyGHNHLSDIIHTXFU-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.46
Rot. Bonds7

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353642) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353642
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCC(CO)C2)c1
InChIInChI=1S/C24H25ClFN5O3/c1-2-34-23(33)17-8-16(10-27-11-17)19-12-28-24(29-18-5-6-21(26)20(25)9-18)30-22(19)31-7-3-4-15(13-31)14-32/h5-6,8-12,15,32H,2-4,7,13-14H2,1H3,(H,28,29,30)
InChIKeyGHNHLSDIIHTXFU-UHFFFAOYSA-N
XLogP4.46
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353642) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCC(CO)C2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is GHNHLSDIIHTXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-2-34-23(33)17-8-16(10-27-11-17)19-12-28-24(29-18-5-6-21(26)20(25)9-18)30-22(19)31-7-3-4-15(13-31)14-32/h5-6,8-12,15,32H,2-4,7,13-14H2,1H3,(H,28,29,30).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 485.95 g/mol, XLogP of 4.46, 7 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-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).