1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C27H29F2N5O4S — CID 57462715

About 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 57462715) has the molecular formula C27H29F2N5O4S and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 57462715
• Molecular Formula: C27H29F2N5O4S
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.19
• IUPAC Name: 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1cc(CS(=O)(=O)c2cc(F)cc(F)c2)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1
• InChI: InChI=1S/C27H29F2N5O4S/c1-17-15-38-10-9-34(17)25-14-23(16-39(36,37)24-12-19(28)11-20(29)13-24)30-26(33-25)18-5-7-22(8-6-18)32-27(35)31-21-3-2-4-21/h5-8,11-14,17,21H,2-4,9-10,15-16H2,1H3,(H2,31,32,35)/t17-/m0/s1
• InChIKey: HSLFXCAUMUIALI-KRWDZBQOSA-N
• XLogP: 4.29
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 57462715) is 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2cc(F)cc(F)c2)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1.

What is the InChIKey of 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The InChIKey is HSLFXCAUMUIALI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F2N5O4S/c1-17-15-38-10-9-34(17)25-14-23(16-39(36,37)24-12-19(28)11-20(29)13-24)30-26(33-25)18-5-7-22(8-6-18)32-27(35)31-21-3-2-4-21/h5-8,11-14,17,21H,2-4,9-10,15-16H2,1H3,(H2,31,32,35)/t17-/m0/s1.

What are the key properties of 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 557.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57462715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).