4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride

C33H35ClFN7O3S — CID 135328402

About 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride

4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride (PubChem CID 135328402) has the molecular formula C33H35ClFN7O3S and a molecular weight of 664.21 g/mol. Its IUPAC name is 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride
• PubChem CID: 135328402
• Molecular Formula: C33H35ClFN7O3S
• Molecular Weight: 664.21 g/mol
• Exact Mass: 663.22
• IUPAC Name: 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)N(C)Cc3ccccc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
• InChI: InChI=1S/C33H34FN7O3S.ClH/c1-22-12-13-25-26(14-15-28(34)30(25)40-45(42,43)41(2)21-23-8-4-3-5-9-23)31(22)44-32-27(11-7-18-36-32)29-16-19-37-33(39-29)38-24-10-6-17-35-20-24;/h3-5,7-9,11-16,18-19,24,35,40H,6,10,17,20-21H2,1-2H3,(H,37,38,39);1H/t24-;/m0./s1
• InChIKey: LNOVPCVOLAXVIF-JIDHJSLPSA-N
• XLogP: 6.31
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.21
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride?

The IUPAC name of 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride (CID 135328402) is 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride.

What is the SMILES notation for 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride?

The canonical SMILES for 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride is Cc1ccc2c(NS(=O)(=O)N(C)Cc3ccccc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl.

What is the InChIKey of 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride?

The InChIKey is LNOVPCVOLAXVIF-JIDHJSLPSA-N. The full InChI is InChI=1S/C33H34FN7O3S.ClH/c1-22-12-13-25-26(14-15-28(34)30(25)40-45(42,43)41(2)21-23-8-4-3-5-9-23)31(22)44-32-27(11-7-18-36-32)29-16-19-37-33(39-29)38-24-10-6-17-35-20-24;/h3-5,7-9,11-16,18-19,24,35,40H,6,10,17,20-21H2,1-2H3,(H,37,38,39);1H/t24-;/m0./s1.

What are the key properties of 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride?

4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride has a molecular weight of 664.21 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[[benzyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine;hydrochloride is sourced from PubChem (CID 135328402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).