1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea

C28H34N6O5S — CID 68846657

About 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea

1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 68846657) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
• PubChem CID: 68846657
• Molecular Formula: C28H34N6O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H](CO)NC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccncc4)CCC3)n2)cc1
• InChI: InChI=1S/C28H34N6O5S/c1-19(17-35)30-27(36)31-22-6-4-21(5-7-22)26-32-24(16-25(33-26)34-14-15-39-18-20(34)2)28(10-3-11-28)40(37,38)23-8-12-29-13-9-23/h4-9,12-13,16,19-20,35H,3,10-11,14-15,17-18H2,1-2H3,(H2,30,31,36)/t19-,20+/m1/s1
• InChIKey: OHXVWYQCQOATSQ-UXHICEINSA-N
• XLogP: 3.12
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea (CID 68846657) is 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea is C[C@H](CO)NC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccncc4)CCC3)n2)cc1.

What is the InChIKey of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?

The InChIKey is OHXVWYQCQOATSQ-UXHICEINSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-19(17-35)30-27(36)31-22-6-4-21(5-7-22)26-32-24(16-25(33-26)34-14-15-39-18-20(34)2)28(10-3-11-28)40(37,38)23-8-12-29-13-9-23/h4-9,12-13,16,19-20,35H,3,10-11,14-15,17-18H2,1-2H3,(H2,30,31,36)/t19-,20+/m1/s1.

What are the key properties of 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?

1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 566.68 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68846657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).