N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C40H47N11O3S — CID 169278138

About N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278138) has the molecular formula C40H47N11O3S and a molecular weight of 761.96 g/mol. Its IUPAC name is N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278138
• Molecular Formula: C40H47N11O3S
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.36
• IUPAC Name: N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cc2ccccc2)cc1Nc1nc(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)c2[nH]ccc2n1
• InChI: InChI=1S/C40H47N11O3S/c1-48-20-22-50(23-21-48)29-13-18-51(19-14-29)34-26-35(54-3)33(25-28(34)24-27-8-6-5-7-9-27)46-40-45-31-12-15-42-37(31)39(47-40)44-32-11-10-30-36(43-17-16-41-30)38(32)49(2)55(4,52)53/h5-12,15-17,25-26,29,42H,13-14,18-24H2,1-4H3,(H2,44,45,46,47)
• InChIKey: VTJMCERKQNTDCC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278138) is N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cc2ccccc2)cc1Nc1nc(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)c2[nH]ccc2n1.

What is the InChIKey of N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is VTJMCERKQNTDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N11O3S/c1-48-20-22-50(23-21-48)29-13-18-51(19-14-29)34-26-35(54-3)33(25-28(34)24-27-8-6-5-7-9-27)46-40-45-31-12-15-42-37(31)39(47-40)44-32-11-10-30-36(43-17-16-41-30)38(32)49(2)55(4,52)53/h5-12,15-17,25-26,29,42H,13-14,18-24H2,1-4H3,(H2,44,45,46,47).

What are the key properties of N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 761.96 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[5-benzyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).