N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C37H46N12O3S — CID 164871103

About N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 164871103) has the molecular formula C37H46N12O3S and a molecular weight of 738.92 g/mol. Its IUPAC name is N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 164871103
• Molecular Formula: C37H46N12O3S
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.35
• IUPAC Name: N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(C2CC2)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C37H46N12O3S/c1-46-15-17-48(18-16-46)26-9-13-49(14-10-26)32-20-33(52-3)31(19-27(32)25-21-41-47(2)23-25)43-37-40-22-28(24-5-6-24)36(44-37)42-30-8-7-29-34(39-12-11-38-29)35(30)45-53(4,50)51/h7-8,11-12,19-24,26,45H,5-6,9-10,13-18H2,1-4H3,(H2,40,42,43,44)
• InChIKey: XCDMTXHSKBKNQA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 158.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 164871103) is N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

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

The canonical SMILES for N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(C2CC2)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.

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

The InChIKey is XCDMTXHSKBKNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N12O3S/c1-46-15-17-48(18-16-46)26-9-13-49(14-10-26)32-20-33(52-3)31(19-27(32)25-21-41-47(2)23-25)43-37-40-22-28(24-5-6-24)36(44-37)42-30-8-7-29-34(39-12-11-38-29)35(30)45-53(4,50)51/h7-8,11-12,19-24,26,45H,5-6,9-10,13-18H2,1-4H3,(H2,40,42,43,44).

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

N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 738.92 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-cyclopropyl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 164871103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).