N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide

C24H29N7O6S — CID 59379936

About N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide

N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide (PubChem CID 59379936) has the molecular formula C24H29N7O6S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
• PubChem CID: 59379936
• Molecular Formula: C24H29N7O6S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
• SMILES: CC(=O)NCCS(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)n1
• InChI: InChI=1S/C24H29N7O6S/c1-16-14-36-11-9-31(16)22-13-20(15-38(34,35)12-8-25-17(2)32)26-23(29-22)18-3-5-19(6-4-18)27-24(33)28-21-7-10-37-30-21/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3,(H,25,32)(H2,27,28,30,33)/t16-/m0/s1
• InChIKey: PGGKVWYTJAQGRY-INIZCTEOSA-N
• XLogP: 2.05
• TPSA: 168.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide (CID 59379936) is N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide is CC(=O)NCCS(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)n1.

What is the InChIKey of N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?

The InChIKey is PGGKVWYTJAQGRY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N7O6S/c1-16-14-36-11-9-31(16)22-13-20(15-38(34,35)12-8-25-17(2)32)26-23(29-22)18-3-5-19(6-4-18)27-24(33)28-21-7-10-37-30-21/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3,(H,25,32)(H2,27,28,30,33)/t16-/m0/s1.

What are the key properties of N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?

N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide has a molecular weight of 543.61 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide is sourced from PubChem (CID 59379936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).