N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide

C31H37Cl2N9O4S — CID 165395081

About N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide

N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide (PubChem CID 165395081) has the molecular formula C31H37Cl2N9O4S and a molecular weight of 702.67 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
• PubChem CID: 165395081
• Molecular Formula: C31H37Cl2N9O4S
• Molecular Weight: 702.67 g/mol
• Exact Mass: 701.21
• IUPAC Name: N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(OC)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C31H37Cl2N9O4S/c1-45-28-18-27(41-11-8-20(9-12-41)40-13-15-42(46-2)16-14-40)22(32)17-26(28)37-31-35-19-23(33)30(38-31)36-25-7-6-24-21(5-4-10-34-24)29(25)39-47(3,43)44/h4-7,10,17-20,39H,8-9,11-16H2,1-3H3,(H2,35,36,37,38)
• InChIKey: UJPDQBMYAAPILX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 137.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide (CID 165395081) is N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(OC)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

The InChIKey is UJPDQBMYAAPILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N9O4S/c1-45-28-18-27(41-11-8-20(9-12-41)40-13-15-42(46-2)16-14-40)22(32)17-26(28)37-31-35-19-23(33)30(38-31)36-25-7-6-24-21(5-4-10-34-24)29(25)39-47(3,43)44/h4-7,10,17-20,39H,8-9,11-16H2,1-3H3,(H2,35,36,37,38).

What are the key properties of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide has a molecular weight of 702.67 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methoxypiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 165395081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).