N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide

C33H43BrN8O4S — CID 165395176

About N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 165395176) has the molecular formula C33H43BrN8O4S and a molecular weight of 727.73 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
• PubChem CID: 165395176
• Molecular Formula: C33H43BrN8O4S
• Molecular Weight: 727.73 g/mol
• Exact Mass: 726.23
• IUPAC Name: N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cc3c(cc2NS(C)(=O)=O)CCO3)n1
• InChI: InChI=1S/C33H43BrN8O4S/c1-21-16-28(31(45-2)19-29(21)42-9-6-24(7-10-42)41-13-11-40(12-14-41)23-4-5-23)37-33-35-20-25(34)32(38-33)36-26-18-30-22(8-15-46-30)17-27(26)39-47(3,43)44/h16-20,23-24,39H,4-15H2,1-3H3,(H2,35,36,37,38)
• InChIKey: BUKUOJWPYGKQRZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide (CID 165395176) is N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cc3c(cc2NS(C)(=O)=O)CCO3)n1.

What is the InChIKey of N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

The InChIKey is BUKUOJWPYGKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN8O4S/c1-21-16-28(31(45-2)19-29(21)42-9-6-24(7-10-42)41-13-11-40(12-14-41)23-4-5-23)37-33-35-20-25(34)32(38-33)36-26-18-30-22(8-15-46-30)17-27(26)39-47(3,43)44/h16-20,23-24,39H,4-15H2,1-3H3,(H2,35,36,37,38).

What are the key properties of N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 727.73 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 165395176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).