5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine

C33H44BrN8O5S- — CID 175493601

About 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine

5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine (PubChem CID 175493601) has the molecular formula C33H44BrN8O5S- and a molecular weight of 744.74 g/mol. Its IUPAC name is 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine.

Molecular Properties

• Compound Name: 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine
• PubChem CID: 175493601
• Molecular Formula: C33H44BrN8O5S-
• Molecular Weight: 744.74 g/mol
• Exact Mass: 743.23
• IUPAC Name: 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine
• SMILES: COc1cc(N2CCC(N3CCCC(N(C)C)C3)CC2)c(OC)cc1Nc1ncc(Br)c(Nc2cc3c(cc2N(C)S(=O)[O-])CCO3)n1
• InChI: InChI=1S/C33H45BrN8O5S/c1-39(2)23-7-6-11-42(20-23)22-8-12-41(13-9-22)28-18-30(45-4)26(17-31(28)46-5)37-33-35-19-24(34)32(38-33)36-25-16-29-21(10-14-47-29)15-27(25)40(3)48(43)44/h15-19,22-23H,6-14,20H2,1-5H3,(H,43,44)(H2,35,36,37,38)/p-1
• InChIKey: OJBYQQHQJRVBBF-UHFFFAOYSA-M
• XLogP: 4.90
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.74
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine?

The IUPAC name of 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine (CID 175493601) is 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine.

What is the SMILES notation for 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine?

The canonical SMILES for 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine is COc1cc(N2CCC(N3CCCC(N(C)C)C3)CC2)c(OC)cc1Nc1ncc(Br)c(Nc2cc3c(cc2N(C)S(=O)[O-])CCO3)n1.

What is the InChIKey of 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine?

The InChIKey is OJBYQQHQJRVBBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45BrN8O5S/c1-39(2)23-7-6-11-42(20-23)22-8-12-41(13-9-22)28-18-30(45-4)26(17-31(28)46-5)37-33-35-19-24(34)32(38-33)36-25-16-29-21(10-14-47-29)15-27(25)40(3)48(43)44/h15-19,22-23H,6-14,20H2,1-5H3,(H,43,44)(H2,35,36,37,38)/p-1.

What are the key properties of 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine?

5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine has a molecular weight of 744.74 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[4-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2,5-dimethoxyanilino]-4-[[5-[methyl(sulfinato)amino]-2,3-dihydro-1-benzofuran-6-yl]amino]pyrimidine is sourced from PubChem (CID 175493601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).