5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide

C29H36Br2N6O6 — CID 10123001

IUPAC5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2c(Br)cc(Br)c3c2OC(C)(C)C3)o1
InChIInChI=1S/C29H36Br2N6O6/c1-29(2)16-17-18(30)15-19(31)24(23(17)43-29)42-21-8-7-20(41-21)25(38)33-22-26(39-4)34-28(35-27(22)40-5)32-9-6-10-37-13-11-36(3)12-14-37/h7-8,15H,6,9-14,16H2,1-5H3,(H,33,38)(H,32,34,35)
InChIKeyZKNGHJGYINRLLG-UHFFFAOYSA-N
MW724.45 g/mol
LogP5.42
Rot. Bonds11

About 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide

5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 10123001) has the molecular formula C29H36Br2N6O6 and a molecular weight of 724.45 g/mol. Its IUPAC name is 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
PubChem CID10123001
Molecular FormulaC29H36Br2N6O6
Molecular Weight724.45 g/mol
Exact Mass722.11
IUPAC Name5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2c(Br)cc(Br)c3c2OC(C)(C)C3)o1
InChIInChI=1S/C29H36Br2N6O6/c1-29(2)16-17-18(30)15-19(31)24(23(17)43-29)42-21-8-7-20(41-21)25(38)33-22-26(39-4)34-28(35-27(22)40-5)32-9-6-10-37-13-11-36(3)12-14-37/h7-8,15H,6,9-14,16H2,1-5H3,(H,33,38)(H,32,34,35)
InChIKeyZKNGHJGYINRLLG-UHFFFAOYSA-N
XLogP5.42
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide (CID 10123001) is 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2c(Br)cc(Br)c3c2OC(C)(C)C3)o1.
What is the InChIKey of 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is ZKNGHJGYINRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Br2N6O6/c1-29(2)16-17-18(30)15-19(31)24(23(17)43-29)42-21-8-7-20(41-21)25(38)33-22-26(39-4)34-28(35-27(22)40-5)32-9-6-10-37-13-11-36(3)12-14-37/h7-8,15H,6,9-14,16H2,1-5H3,(H,33,38)(H,32,34,35).
What are the key properties of 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?
5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 724.45 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dibromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 10123001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).