2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

C28H25FN6O2 — CID 166923556

IUPAC2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(C(=O)OCCN)cc3c2)n1
InChIInChI=1S/C28H25FN6O2/c1-17-5-4-8-24(33-17)27-26(34-25(35-27)16-32-23-7-3-2-6-21(23)29)18-9-10-22-19(13-18)14-20(15-31-22)28(36)37-12-11-30/h2-10,13-15,32H,11-12,16,30H2,1H3,(H,34,35)
InChIKeyRLKVPKMGXMOIQR-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.86
Rot. Bonds8

About 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (PubChem CID 166923556) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
PubChem CID166923556
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(C(=O)OCCN)cc3c2)n1
InChIInChI=1S/C28H25FN6O2/c1-17-5-4-8-24(33-17)27-26(34-25(35-27)16-32-23-7-3-2-6-21(23)29)18-9-10-22-19(13-18)14-20(15-31-22)28(36)37-12-11-30/h2-10,13-15,32H,11-12,16,30H2,1H3,(H,34,35)
InChIKeyRLKVPKMGXMOIQR-UHFFFAOYSA-N
XLogP4.86
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The IUPAC name of 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (CID 166923556) is 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.
What is the SMILES notation for 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The canonical SMILES for 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(C(=O)OCCN)cc3c2)n1.
What is the InChIKey of 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The InChIKey is RLKVPKMGXMOIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-17-5-4-8-24(33-17)27-26(34-25(35-27)16-32-23-7-3-2-6-21(23)29)18-9-10-22-19(13-18)14-20(15-31-22)28(36)37-12-11-30/h2-10,13-15,32H,11-12,16,30H2,1H3,(H,34,35).
What are the key properties of 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is sourced from PubChem (CID 166923556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).