N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide

C29H31FN6O3S — CID 163302468

About N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide

N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide (PubChem CID 163302468) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
• PubChem CID: 163302468
• Molecular Formula: C29H31FN6O3S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
• SMILES: Cc1cc(NS(=O)(=O)C2(C)CC2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CNCC(F)C2)n1
• InChI: InChI=1S/C29H31FN6O3S/c1-18-14-25(36-40(37,38)29(2)10-11-29)21-6-3-4-7-22(21)26(18)39-27-23(8-5-12-32-27)24-9-13-33-28(35-24)34-20-15-19(30)16-31-17-20/h3-9,12-14,19-20,31,36H,10-11,15-17H2,1-2H3,(H,33,34,35)
• InChIKey: CCXWPTJGNFSXNH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide?

The IUPAC name of N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide (CID 163302468) is N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide.

What is the SMILES notation for N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide?

The canonical SMILES for N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2(C)CC2)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CNCC(F)C2)n1.

What is the InChIKey of N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide?

The InChIKey is CCXWPTJGNFSXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-18-14-25(36-40(37,38)29(2)10-11-29)21-6-3-4-7-22(21)26(18)39-27-23(8-5-12-32-27)24-9-13-33-28(35-24)34-20-15-19(30)16-31-17-20/h3-9,12-14,19-20,31,36H,10-11,15-17H2,1-2H3,(H,33,34,35).

What are the key properties of N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide?

N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide has a molecular weight of 562.67 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 163302468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).