5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine

C24H30N8O4S — CID 68918086

About 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine

5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 68918086) has the molecular formula C24H30N8O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 68918086
• Molecular Formula: C24H30N8O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.21
• IUPAC Name: 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CS(=O)(=O)N1CCN(Cc2ccc(Oc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cc2)CC1
• InChI: InChI=1S/C24H30N8O4S/c1-37(33,34)32-8-6-30(7-9-32)17-18-2-4-20(5-3-18)36-22-14-21(19-15-26-23(25)27-16-19)28-24(29-22)31-10-12-35-13-11-31/h2-5,14-16H,6-13,17H2,1H3,(H2,25,26,27)
• InChIKey: VMDAGQPYTGMCOE-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 139.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine (CID 68918086) is 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2ccc(Oc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cc2)CC1.

What is the InChIKey of 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is VMDAGQPYTGMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S/c1-37(33,34)32-8-6-30(7-9-32)17-18-2-4-20(5-3-18)36-22-14-21(19-15-26-23(25)27-16-19)28-24(29-22)31-10-12-35-13-11-31/h2-5,14-16H,6-13,17H2,1H3,(H2,25,26,27).

What are the key properties of 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine?

5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 526.62 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 68918086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).