cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate

C29H36BrFN6O3 — CID 66886097

IUPACcyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate
SMILESCc1cc(Br)ccc1Nc1c(C(=O)OCC2CC2)cc2c(nc(C(N)=O)n2CCCCN2CCN(C)CC2)c1F
InChIInChI=1S/C29H36BrFN6O3/c1-18-15-20(30)7-8-22(18)33-25-21(29(39)40-17-19-5-6-19)16-23-26(24(25)31)34-28(27(32)38)37(23)10-4-3-9-36-13-11-35(2)12-14-36/h7-8,15-16,19,33H,3-6,9-14,17H2,1-2H3,(H2,32,38)
InChIKeyYUPDCABAVDRQDQ-UHFFFAOYSA-N
MW615.55 g/mol
LogP4.68
Rot. Bonds11

About cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate

cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate (PubChem CID 66886097) has the molecular formula C29H36BrFN6O3 and a molecular weight of 615.55 g/mol. Its IUPAC name is cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate
PubChem CID66886097
Molecular FormulaC29H36BrFN6O3
Molecular Weight615.55 g/mol
Exact Mass614.20
IUPAC Namecyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate
SMILESCc1cc(Br)ccc1Nc1c(C(=O)OCC2CC2)cc2c(nc(C(N)=O)n2CCCCN2CCN(C)CC2)c1F
InChIInChI=1S/C29H36BrFN6O3/c1-18-15-20(30)7-8-22(18)33-25-21(29(39)40-17-19-5-6-19)16-23-26(24(25)31)34-28(27(32)38)37(23)10-4-3-9-36-13-11-35(2)12-14-36/h7-8,15-16,19,33H,3-6,9-14,17H2,1-2H3,(H2,32,38)
InChIKeyYUPDCABAVDRQDQ-UHFFFAOYSA-N
XLogP4.68
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
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 cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate?
The IUPAC name of cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate (CID 66886097) is cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate is Cc1cc(Br)ccc1Nc1c(C(=O)OCC2CC2)cc2c(nc(C(N)=O)n2CCCCN2CCN(C)CC2)c1F.
What is the InChIKey of cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate?
The InChIKey is YUPDCABAVDRQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrFN6O3/c1-18-15-20(30)7-8-22(18)33-25-21(29(39)40-17-19-5-6-19)16-23-26(24(25)31)34-28(27(32)38)37(23)10-4-3-9-36-13-11-35(2)12-14-36/h7-8,15-16,19,33H,3-6,9-14,17H2,1-2H3,(H2,32,38).
What are the key properties of cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate?
cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate has a molecular weight of 615.55 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 66886097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).