1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C25H31F2N7O4S — CID 57427700

About 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 57427700) has the molecular formula C25H31F2N7O4S and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• PubChem CID: 57427700
• Molecular Formula: C25H31F2N7O4S
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cc(F)c(NC(=O)NCc3cnn(C)c3)c(F)c2)n1
• InChI: InChI=1S/C25H31F2N7O4S/c1-15-14-38-7-6-34(15)21-10-20(25(2,3)39(5,36)37)30-23(31-21)17-8-18(26)22(19(27)9-17)32-24(35)28-11-16-12-29-33(4)13-16/h8-10,12-13,15H,6-7,11,14H2,1-5H3,(H2,28,32,35)/t15-/m0/s1
• InChIKey: XPDOSRXQFACZTM-HNNXBMFYSA-N
• XLogP: 2.98
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

The IUPAC name of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 57427700) is 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cc(F)c(NC(=O)NCc3cnn(C)c3)c(F)c2)n1.

What is the InChIKey of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

The InChIKey is XPDOSRXQFACZTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H31F2N7O4S/c1-15-14-38-7-6-34(15)21-10-20(25(2,3)39(5,36)37)30-23(31-21)17-8-18(26)22(19(27)9-17)32-24(35)28-11-16-12-29-33(4)13-16/h8-10,12-13,15H,6-7,11,14H2,1-5H3,(H2,28,32,35)/t15-/m0/s1.

What are the key properties of 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?

1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 563.63 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 57427700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).