1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea

C32H33FN8O2 — CID 11649967

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN(c5ccccc5OC)CC4)nc3)cc2[nH]1
InChIInChI=1S/C32H33FN8O2/c1-3-34-32(42)39-31-37-26-18-22(17-24(30(26)38-31)29-25(33)7-6-12-35-29)21-10-11-23(36-19-21)20-40-13-15-41(16-14-40)27-8-4-5-9-28(27)43-2/h4-12,17-19H,3,13-16,20H2,1-2H3,(H3,34,37,38,39,42)
InChIKeyYUDUDGJVYLQVQO-UHFFFAOYSA-N
MW580.67 g/mol
LogP5.30
Rot. Bonds8

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 11649967) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID11649967
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN(c5ccccc5OC)CC4)nc3)cc2[nH]1
InChIInChI=1S/C32H33FN8O2/c1-3-34-32(42)39-31-37-26-18-22(17-24(30(26)38-31)29-25(33)7-6-12-35-29)21-10-11-23(36-19-21)20-40-13-15-41(16-14-40)27-8-4-5-9-28(27)43-2/h4-12,17-19H,3,13-16,20H2,1-2H3,(H3,34,37,38,39,42)
InChIKeyYUDUDGJVYLQVQO-UHFFFAOYSA-N
XLogP5.30
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.30
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-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 11649967) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN(c5ccccc5OC)CC4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is YUDUDGJVYLQVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-3-34-32(42)39-31-37-26-18-22(17-24(30(26)38-31)29-25(33)7-6-12-35-29)21-10-11-23(36-19-21)20-40-13-15-41(16-14-40)27-8-4-5-9-28(27)43-2/h4-12,17-19H,3,13-16,20H2,1-2H3,(H3,34,37,38,39,42).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 580.67 g/mol, XLogP of 5.30, 8 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-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11649967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).