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

C29H32F3N7O3S — CID 159165271

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

4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (PubChem CID 159165271) has the molecular formula C29H32F3N7O3S and a molecular weight of 615.68 g/mol. Its IUPAC name is 4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
• PubChem CID: 159165271
• Molecular Formula: C29H32F3N7O3S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.22
• IUPAC Name: 4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
• SMILES: Cc1ccc2c(NS(=O)(=O)N(C)CC(C)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C29H32F3N7O3S/c1-18-8-9-20-21(10-11-23(30)25(20)38-43(40,41)39(3)17-29(2,31)32)26(18)42-27-22(7-5-14-34-27)24-12-15-35-28(37-24)36-19-6-4-13-33-16-19/h5,7-12,14-15,19,33,38H,4,6,13,16-17H2,1-3H3,(H,35,36,37)/t19-/m0/s1
• InChIKey: RYJZZONJPDLQLO-IBGZPJMESA-N
• XLogP: 5.34
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (CID 159165271) is 4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

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

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

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

The InChIKey is RYJZZONJPDLQLO-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32F3N7O3S/c1-18-8-9-20-21(10-11-23(30)25(20)38-43(40,41)39(3)17-29(2,31)32)26(18)42-27-22(7-5-14-34-27)24-12-15-35-28(37-24)36-19-6-4-13-33-16-19/h5,7-12,14-15,19,33,38H,4,6,13,16-17H2,1-3H3,(H,35,36,37)/t19-/m0/s1.

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

4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine has a molecular weight of 615.68 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[[2,2-difluoropropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine is sourced from PubChem (CID 159165271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).