1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea

C26H32N6O5S — CID 57427784

About 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea

1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea (PubChem CID 57427784) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
• PubChem CID: 57427784
• Molecular Formula: C26H32N6O5S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccncc2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
• InChI: InChI=1S/C26H32N6O5S/c1-18-17-37-15-13-32(18)23-16-22(26(2,3)38(35,36)21-8-10-27-11-9-21)30-24(31-23)19-4-6-20(7-5-19)29-25(34)28-12-14-33/h4-11,16,18,33H,12-15,17H2,1-3H3,(H2,28,29,34)/t18-/m0/s1
• InChIKey: BOCRJQCHTWYDMJ-SFHVURJKSA-N
• XLogP: 2.59
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea (CID 57427784) is 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccncc2)nc(-c2ccc(NC(=O)NCCO)cc2)n1.

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

The InChIKey is BOCRJQCHTWYDMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-18-17-37-15-13-32(18)23-16-22(26(2,3)38(35,36)21-8-10-27-11-9-21)30-24(31-23)19-4-6-20(7-5-19)29-25(34)28-12-14-33/h4-11,16,18,33H,12-15,17H2,1-3H3,(H2,28,29,34)/t18-/m0/s1.

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

1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 540.65 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57427784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).