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

C28H25ClFN7O2 — CID 45274100

IUPACethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H25ClFN7O2/c1-2-39-27(38)18-12-17(14-31-15-18)20-16-33-28(34-19-9-10-22(30)21(29)13-19)37-26(20)32-11-5-8-25-35-23-6-3-4-7-24(23)36-25/h3-4,6-7,9-10,12-16H,2,5,8,11H2,1H3,(H,35,36)(H2,32,33,34,37)
InChIKeyITGNUPQEAAFPRY-UHFFFAOYSA-N
MW546.01 g/mol
LogP6.17
Rot. Bonds10

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

ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 45274100) has the molecular formula C28H25ClFN7O2 and a molecular weight of 546.01 g/mol. Its IUPAC name is ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID45274100
Molecular FormulaC28H25ClFN7O2
Molecular Weight546.01 g/mol
Exact Mass545.17
IUPAC Nameethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H25ClFN7O2/c1-2-39-27(38)18-12-17(14-31-15-18)20-16-33-28(34-19-9-10-22(30)21(29)13-19)37-26(20)32-11-5-8-25-35-23-6-3-4-7-24(23)36-25/h3-4,6-7,9-10,12-16H,2,5,8,11H2,1H3,(H,35,36)(H2,32,33,34,37)
InChIKeyITGNUPQEAAFPRY-UHFFFAOYSA-N
XLogP6.17
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 45274100) is ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is ITGNUPQEAAFPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O2/c1-2-39-27(38)18-12-17(14-31-15-18)20-16-33-28(34-19-9-10-22(30)21(29)13-19)37-26(20)32-11-5-8-25-35-23-6-3-4-7-24(23)36-25/h3-4,6-7,9-10,12-16H,2,5,8,11H2,1H3,(H,35,36)(H2,32,33,34,37).
What are the key properties of ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 546.01 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45274100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).