1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea

C29H33FN8O3 — CID 54673753

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C(=O)CC)CC4)nc3)cc2[nH]1
InChIInChI=1S/C29H33FN8O3/c1-3-25(39)38-12-10-37(11-13-38)14-15-41-24-8-7-19(18-33-24)20-16-21(26-22(30)6-5-9-32-26)27-23(17-20)34-28(35-27)36-29(40)31-4-2/h5-9,16-18H,3-4,10-15H2,1-2H3,(H3,31,34,35,36,40)
InChIKeyBKMLXWOCENVJSX-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.90
Rot. Bonds9

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 54673753) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID54673753
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C(=O)CC)CC4)nc3)cc2[nH]1
InChIInChI=1S/C29H33FN8O3/c1-3-25(39)38-12-10-37(11-13-38)14-15-41-24-8-7-19(18-33-24)20-16-21(26-22(30)6-5-9-32-26)27-23(17-20)34-28(35-27)36-29(40)31-4-2/h5-9,16-18H,3-4,10-15H2,1-2H3,(H3,31,34,35,36,40)
InChIKeyBKMLXWOCENVJSX-UHFFFAOYSA-N
XLogP3.90
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 54673753) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(OCCN4CCN(C(=O)CC)CC4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is BKMLXWOCENVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-3-25(39)38-12-10-37(11-13-38)14-15-41-24-8-7-19(18-33-24)20-16-21(26-22(30)6-5-9-32-26)27-23(17-20)34-28(35-27)36-29(40)31-4-2/h5-9,16-18H,3-4,10-15H2,1-2H3,(H3,31,34,35,36,40).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 560.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[2-(4-propanoylpiperazin-1-yl)ethoxy]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 54673753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).