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

C27H34N6O4S — CID 57427713

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

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea (PubChem CID 57427713) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea
• PubChem CID: 57427713
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea
• SMILES: CC(NC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1)c1cccnc1
• InChI: InChI=1S/C27H34N6O4S/c1-18-17-37-14-13-33(18)24-15-23(27(3,4)38(5,35)36)31-25(32-24)20-8-10-22(11-9-20)30-26(34)29-19(2)21-7-6-12-28-16-21/h6-12,15-16,18-19H,13-14,17H2,1-5H3,(H2,29,30,34)/t18-,19?/m0/s1
• InChIKey: USMCAWJGZGHCTI-OYKVQYDMSA-N
• XLogP: 3.93
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea (CID 57427713) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea.

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

The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea is CC(NC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1)c1cccnc1.

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

The InChIKey is USMCAWJGZGHCTI-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-18-17-37-14-13-33(18)24-15-23(27(3,4)38(5,35)36)31-25(32-24)20-8-10-22(11-9-20)30-26(34)29-19(2)21-7-6-12-28-16-21/h6-12,15-16,18-19H,13-14,17H2,1-5H3,(H2,29,30,34)/t18-,19?/m0/s1.

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

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea has a molecular weight of 538.67 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 57427713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).