N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide

C32H40ClN11O3S — CID 169278212

About N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide

N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (PubChem CID 169278212) has the molecular formula C32H40ClN11O3S and a molecular weight of 694.27 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
• PubChem CID: 169278212
• Molecular Formula: C32H40ClN11O3S
• Molecular Weight: 694.27 g/mol
• Exact Mass: 693.27
• IUPAC Name: N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
• SMILES: COc1nc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2N(C2CC2)S(C)(=O)=O)n1
• InChI: InChI=1S/C32H40ClN11O3S/c1-41-16-18-42(19-17-41)21-10-14-43(15-11-21)27-9-8-26(31(39-27)47-2)38-32-36-20-23(33)30(40-32)37-25-7-6-24-28(35-13-12-34-24)29(25)44(22-4-5-22)48(3,45)46/h6-9,12-13,20-22H,4-5,10-11,14-19H2,1-3H3,(H2,36,37,38,40)
• InChIKey: FTPQIUASVHGHLI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 144.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.27
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide (CID 169278212) is N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is COc1nc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2N(C2CC2)S(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?

The InChIKey is FTPQIUASVHGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN11O3S/c1-41-16-18-42(19-17-41)21-10-14-43(15-11-21)27-9-8-26(31(39-27)47-2)38-32-36-20-23(33)30(40-32)37-25-7-6-24-28(35-13-12-34-24)29(25)44(22-4-5-22)48(3,45)46/h6-9,12-13,20-22H,4-5,10-11,14-19H2,1-3H3,(H2,36,37,38,40).

What are the key properties of N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide?

N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide has a molecular weight of 694.27 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 169278212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).