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

C27H23ClFN7O2 — CID 59354269

IUPACethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H23ClFN7O2/c1-2-38-26(37)17-11-16(13-30-14-17)19-15-32-27(33-18-7-8-21(29)20(28)12-18)36-25(19)31-10-9-24-34-22-5-3-4-6-23(22)35-24/h3-8,11-15H,2,9-10H2,1H3,(H,34,35)(H2,31,32,33,36)
InChIKeyGBAVHYVARBGQSR-UHFFFAOYSA-N
MW531.98 g/mol
LogP5.78
Rot. Bonds9

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

ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354269) has the molecular formula C27H23ClFN7O2 and a molecular weight of 531.98 g/mol. Its IUPAC name is ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354269
Molecular FormulaC27H23ClFN7O2
Molecular Weight531.98 g/mol
Exact Mass531.16
IUPAC Nameethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H23ClFN7O2/c1-2-38-26(37)17-11-16(13-30-14-17)19-15-32-27(33-18-7-8-21(29)20(28)12-18)36-25(19)31-10-9-24-34-22-5-3-4-6-23(22)35-24/h3-8,11-15H,2,9-10H2,1H3,(H,34,35)(H2,31,32,33,36)
InChIKeyGBAVHYVARBGQSR-UHFFFAOYSA-N
XLogP5.78
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354269) is ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is GBAVHYVARBGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7O2/c1-2-38-26(37)17-11-16(13-30-14-17)19-15-32-27(33-18-7-8-21(29)20(28)12-18)36-25(19)31-10-9-24-34-22-5-3-4-6-23(22)35-24/h3-8,11-15H,2,9-10H2,1H3,(H,34,35)(H2,31,32,33,36).
What are the key properties of ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 531.98 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).