1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea

C25H26F2N6O4S — CID 71539159

About 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea

1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 71539159) has the molecular formula C25H26F2N6O4S and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 71539159
• Molecular Formula: C25H26F2N6O4S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.17
• IUPAC Name: 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3(F)F)cc2)nc(-c2ccccc2S(C)(=O)=O)n1
• InChI: InChI=1S/C25H26F2N6O4S/c1-15-14-37-12-11-33(15)23-31-21(30-22(32-23)18-5-3-4-6-19(18)38(2,35)36)16-7-9-17(10-8-16)28-24(34)29-20-13-25(20,26)27/h3-10,15,20H,11-14H2,1-2H3,(H2,28,29,34)/t15-,20?/m0/s1
• InChIKey: SQWAKKGIJSCBDW-OOJLDXBWSA-N
• XLogP: 3.36
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea (CID 71539159) is 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3(F)F)cc2)nc(-c2ccccc2S(C)(=O)=O)n1.

What is the InChIKey of 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is SQWAKKGIJSCBDW-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H26F2N6O4S/c1-15-14-37-12-11-33(15)23-31-21(30-22(32-23)18-5-3-4-6-19(18)38(2,35)36)16-7-9-17(10-8-16)28-24(34)29-20-13-25(20,26)27/h3-10,15,20H,11-14H2,1-2H3,(H2,28,29,34)/t15-,20?/m0/s1.

What are the key properties of 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea?

1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 544.58 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 71539159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).