N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide

C35H45ClN10O3S — CID 169278204

About N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide

N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (PubChem CID 169278204) has the molecular formula C35H45ClN10O3S and a molecular weight of 721.33 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
• PubChem CID: 169278204
• Molecular Formula: C35H45ClN10O3S
• Molecular Weight: 721.33 g/mol
• Exact Mass: 720.31
• IUPAC Name: N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3N(C3CC3)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H45ClN10O3S/c1-5-23-20-29(31(49-3)21-30(23)45-14-10-24(11-15-45)44-18-16-43(2)17-19-44)41-35-39-22-26(36)34(42-35)40-28-9-8-27-32(38-13-12-37-27)33(28)46(25-6-7-25)50(4,47)48/h8-9,12-13,20-22,24-25H,5-7,10-11,14-19H2,1-4H3,(H2,39,40,41,42)
• InChIKey: LKPBHVKZBRTWHO-UHFFFAOYSA-N
• XLogP: 5.28
• 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	721.33
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (CID 169278204) is N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.

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

The canonical SMILES for N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3N(C3CC3)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is LKPBHVKZBRTWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN10O3S/c1-5-23-20-29(31(49-3)21-30(23)45-14-10-24(11-15-45)44-18-16-43(2)17-19-44)41-35-39-22-26(36)34(42-35)40-28-9-8-27-32(38-13-12-37-27)33(28)46(25-6-7-25)50(4,47)48/h8-9,12-13,20-22,24-25H,5-7,10-11,14-19H2,1-4H3,(H2,39,40,41,42).

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

N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide has a molecular weight of 721.33 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 169278204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).