2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide

C31H29ClN6O3S — CID 125314258

About 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide

2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide (PubChem CID 125314258) has the molecular formula C31H29ClN6O3S and a molecular weight of 601.13 g/mol. Its IUPAC name is 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide
• PubChem CID: 125314258
• Molecular Formula: C31H29ClN6O3S
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.17
• IUPAC Name: 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCCNC2)n1
• InChI: InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m1/s1
• InChIKey: XMWUCMFVDXDRDE-OAQYLSRUSA-N
• XLogP: 6.41
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide (CID 125314258) is 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide is Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCCNC2)n1.

What is the InChIKey of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?

The InChIKey is XMWUCMFVDXDRDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m1/s1.

What are the key properties of 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide?

2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide has a molecular weight of 601.13 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-methyl-5-[[3-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 125314258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).