1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

C26H33N7O4S — CID 57462665

About 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 57462665) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
• PubChem CID: 57462665
• Molecular Formula: C26H33N7O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.23
• IUPAC Name: 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1
• InChI: InChI=1S/C26H33N7O4S/c1-17-16-37-12-11-33(17)23-13-22(26(2,3)38(35,36)21-9-10-21)30-24(31-23)18-5-7-19(8-6-18)28-25(34)29-20-14-27-32(4)15-20/h5-8,13-15,17,21H,9-12,16H2,1-4H3,(H2,28,29,34)/t17-/m0/s1
• InChIKey: WMEWGPALKBZXNX-KRWDZBQOSA-N
• XLogP: 3.56
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (CID 57462665) is 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

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

The canonical SMILES for 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1.

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

The InChIKey is WMEWGPALKBZXNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-17-16-37-12-11-33(17)23-13-22(26(2,3)38(35,36)21-9-10-21)30-24(31-23)18-5-7-19(8-6-18)28-25(34)29-20-14-27-32(4)15-20/h5-8,13-15,17,21H,9-12,16H2,1-4H3,(H2,28,29,34)/t17-/m0/s1.

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

1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 539.66 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 57462665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).