N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide

C29H34ClN9O4S — CID 175493607

About N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide

N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide (PubChem CID 175493607) has the molecular formula C29H34ClN9O4S and a molecular weight of 640.17 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
• PubChem CID: 175493607
• Molecular Formula: C29H34ClN9O4S
• Molecular Weight: 640.17 g/mol
• Exact Mass: 639.21
• IUPAC Name: N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
• SMILES: COc1nc(N2CCC(C3CNCCO3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C29H34ClN9O4S/c1-42-28-23(7-8-25(36-28)39-13-9-18(10-14-39)24-17-31-12-15-43-24)35-29-33-16-20(30)27(37-29)34-22-6-5-21-19(4-3-11-32-21)26(22)38-44(2,40)41/h3-8,11,16,18,24,31,38H,9-10,12-15,17H2,1-2H3,(H2,33,34,35,37)
• InChIKey: MKEXFKHCDLGXSJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.17
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide (CID 175493607) is N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide is COc1nc(N2CCC(C3CNCCO3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

The InChIKey is MKEXFKHCDLGXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O4S/c1-42-28-23(7-8-25(36-28)39-13-9-18(10-14-39)24-17-31-12-15-43-24)35-29-33-16-20(30)27(37-29)34-22-6-5-21-19(4-3-11-32-21)26(22)38-44(2,40)41/h3-8,11,16,18,24,31,38H,9-10,12-15,17H2,1-2H3,(H2,33,34,35,37).

What are the key properties of N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide?

N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide has a molecular weight of 640.17 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 175493607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).