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

C25H28FN7O — CID 11655559

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CNCC(C)C)nc3)cc2[nH]1
InChIInChI=1S/C25H28FN7O/c1-4-28-25(34)33-24-31-21-11-17(16-7-8-18(30-13-16)14-27-12-15(2)3)10-19(23(21)32-24)22-20(26)6-5-9-29-22/h5-11,13,15,27H,4,12,14H2,1-3H3,(H3,28,31,32,33,34)
InChIKeyCJZSDROQBNQXKI-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.71
Rot. Bonds8

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

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 11655559) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID11655559
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CNCC(C)C)nc3)cc2[nH]1
InChIInChI=1S/C25H28FN7O/c1-4-28-25(34)33-24-31-21-11-17(16-7-8-18(30-13-16)14-27-12-15(2)3)10-19(23(21)32-24)22-20(26)6-5-9-29-22/h5-11,13,15,27H,4,12,14H2,1-3H3,(H3,28,31,32,33,34)
InChIKeyCJZSDROQBNQXKI-UHFFFAOYSA-N
XLogP4.71
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 11655559) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CNCC(C)C)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is CJZSDROQBNQXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-4-28-25(34)33-24-31-21-11-17(16-7-8-18(30-13-16)14-27-12-15(2)3)10-19(23(21)32-24)22-20(26)6-5-9-29-22/h5-11,13,15,27H,4,12,14H2,1-3H3,(H3,28,31,32,33,34).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 461.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11655559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).