N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C35H45BrN10O3S — CID 169278205

About N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278205) has the molecular formula C35H45BrN10O3S and a molecular weight of 765.78 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278205
• Molecular Formula: C35H45BrN10O3S
• Molecular Weight: 765.78 g/mol
• Exact Mass: 764.26
• IUPAC Name: N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(CC2CC2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C35H45BrN10O3S/c1-43-15-17-45(18-16-43)25-9-13-46(14-10-25)30-21-31(49-3)29(20-24(30)19-23-5-6-23)41-35-39-22-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)44(2)50(4,47)48/h7-8,11-12,20-23,25H,5-6,9-10,13-19H2,1-4H3,(H2,39,40,41,42)
• InChIKey: FLFGGXKIFBKTFL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.78
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278205) is N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(CC2CC2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is FLFGGXKIFBKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN10O3S/c1-43-15-17-45(18-16-43)25-9-13-46(14-10-25)30-21-31(49-3)29(20-24(30)19-23-5-6-23)41-35-39-22-26(36)34(42-35)40-28-8-7-27-32(38-12-11-37-27)33(28)44(2)50(4,47)48/h7-8,11-12,20-23,25H,5-6,9-10,13-19H2,1-4H3,(H2,39,40,41,42).

What are the key properties of N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 765.78 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).