N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide

C33H41BrN10O5S — CID 171491333

About N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide (PubChem CID 171491333) has the molecular formula C33H41BrN10O5S and a molecular weight of 769.73 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
• PubChem CID: 171491333
• Molecular Formula: C33H41BrN10O5S
• Molecular Weight: 769.73 g/mol
• Exact Mass: 768.22
• IUPAC Name: N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2cc3c(cc2NS(C)(=O)=O)OCO3)n1
• InChI: InChI=1S/C33H41BrN10O5S/c1-41-9-11-43(12-10-41)22-5-7-44(8-6-22)28-16-29(47-3)27(13-23(28)21-17-36-42(2)19-21)38-33-35-18-24(34)32(39-33)37-25-14-30-31(49-20-48-30)15-26(25)40-50(4,45)46/h13-19,22,40H,5-12,20H2,1-4H3,(H2,35,37,38,39)
• InChIKey: QITAATCJPCYDRU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 151.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.73
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide (CID 171491333) is N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2cc3c(cc2NS(C)(=O)=O)OCO3)n1.

What is the InChIKey of N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide?

The InChIKey is QITAATCJPCYDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN10O5S/c1-41-9-11-43(12-10-41)22-5-7-44(8-6-22)28-16-29(47-3)27(13-23(28)21-17-36-42(2)19-21)38-33-35-18-24(34)32(39-33)37-25-14-30-31(49-20-48-30)15-26(25)40-50(4,45)46/h13-19,22,40H,5-12,20H2,1-4H3,(H2,35,37,38,39).

What are the key properties of N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide has a molecular weight of 769.73 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide is sourced from PubChem (CID 171491333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).