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

C29H34ClN9O4S — CID 175493563

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

N-[6-[[5-chloro-2-[[2-methoxy-6-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide (PubChem CID 175493563) 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-(2-morpholin-4-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-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
• PubChem CID: 175493563
• Molecular Formula: C29H34ClN9O4S
• Molecular Weight: 640.17 g/mol
• Exact Mass: 639.21
• IUPAC Name: N-[6-[[5-chloro-2-[[2-methoxy-6-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
• SMILES: COc1nc(N2CCCCC2N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C29H34ClN9O4S/c1-42-28-23(10-11-24(35-28)39-13-4-3-7-25(39)38-14-16-43-17-15-38)34-29-32-18-20(30)27(36-29)33-22-9-8-21-19(6-5-12-31-21)26(22)37-44(2,40)41/h5-6,8-12,18,25,37H,3-4,7,13-17H2,1-2H3,(H2,32,33,34,36)
• InChIKey: VTMYBUNJUGDCSM-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• 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	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[[2-methoxy-6-(2-morpholin-4-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-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide (CID 175493563) is N-[6-[[5-chloro-2-[[2-methoxy-6-(2-morpholin-4-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-(2-morpholin-4-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-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide is COc1nc(N2CCCCC2N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2NS(C)(=O)=O)n1.

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

The InChIKey is VTMYBUNJUGDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O4S/c1-42-28-23(10-11-24(35-28)39-13-4-3-7-25(39)38-14-16-43-17-15-38)34-29-32-18-20(30)27(36-29)33-22-9-8-21-19(6-5-12-31-21)26(22)37-44(2,40)41/h5-6,8-12,18,25,37H,3-4,7,13-17H2,1-2H3,(H2,32,33,34,36).

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

N-[6-[[5-chloro-2-[[2-methoxy-6-(2-morpholin-4-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 4.59, 9 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-[[2-methoxy-6-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 175493563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).