ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate

C26H21ClFN7O2 — CID 59353410

IUPACethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H21ClFN7O2/c1-2-37-25(36)16-9-15(11-29-12-16)18-13-31-26(32-17-7-8-20(28)19(27)10-17)35-24(18)30-14-23-33-21-5-3-4-6-22(21)34-23/h3-13H,2,14H2,1H3,(H,33,34)(H2,30,31,32,35)
InChIKeyWWUHMOSTMIRRPU-UHFFFAOYSA-N
MW517.95 g/mol
LogP5.74
Rot. Bonds8

About ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353410) has the molecular formula C26H21ClFN7O2 and a molecular weight of 517.95 g/mol. Its IUPAC name is ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353410
Molecular FormulaC26H21ClFN7O2
Molecular Weight517.95 g/mol
Exact Mass517.14
IUPAC Nameethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H21ClFN7O2/c1-2-37-25(36)16-9-15(11-29-12-16)18-13-31-26(32-17-7-8-20(28)19(27)10-17)35-24(18)30-14-23-33-21-5-3-4-6-22(21)34-23/h3-13H,2,14H2,1H3,(H,33,34)(H2,30,31,32,35)
InChIKeyWWUHMOSTMIRRPU-UHFFFAOYSA-N
XLogP5.74
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)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-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353410) is ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is WWUHMOSTMIRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O2/c1-2-37-25(36)16-9-15(11-29-12-16)18-13-31-26(32-17-7-8-20(28)19(27)10-17)35-24(18)30-14-23-33-21-5-3-4-6-22(21)34-23/h3-13H,2,14H2,1H3,(H,33,34)(H2,30,31,32,35).
What are the key properties of ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 517.95 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).