1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea

C22H30N6O4S — CID 57462611

About 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea

1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea (PubChem CID 57462611) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea
• PubChem CID: 57462611
• Molecular Formula: C22H30N6O4S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.20
• IUPAC Name: 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)nc2)n1
• InChI: InChI=1S/C22H30N6O4S/c1-14-13-32-10-9-28(14)19-11-17(22(2,3)33(4,30)31)25-20(27-19)15-5-8-18(23-12-15)26-21(29)24-16-6-7-16/h5,8,11-12,14,16H,6-7,9-10,13H2,1-4H3,(H2,23,24,26,29)/t14-/m0/s1
• InChIKey: PUIFIMUWUNBMMC-AWEZNQCLSA-N
• XLogP: 2.33
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea?

The IUPAC name of 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea (CID 57462611) is 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea is C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)nc2)n1.

What is the InChIKey of 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea?

The InChIKey is PUIFIMUWUNBMMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-14-13-32-10-9-28(14)19-11-17(22(2,3)33(4,30)31)25-20(27-19)15-5-8-18(23-12-15)26-21(29)24-16-6-7-16/h5,8,11-12,14,16H,6-7,9-10,13H2,1-4H3,(H2,23,24,26,29)/t14-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea?

1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea has a molecular weight of 474.59 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 57462611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).