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

C24H30N8O3S — CID 42613997

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

5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 42613997) has the molecular formula C24H30N8O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 42613997
• Molecular Formula: C24H30N8O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.22
• IUPAC Name: 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CS(=O)(=O)N1CCN(Cc2ccc(-c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cc2)CC1
• InChI: InChI=1S/C24H30N8O3S/c1-36(33,34)32-8-6-30(7-9-32)17-18-2-4-19(5-3-18)21-14-22(20-15-26-23(25)27-16-20)29-24(28-21)31-10-12-35-13-11-31/h2-5,14-16H,6-13,17H2,1H3,(H2,25,26,27)
• InChIKey: NOUPACXUUBTIJG-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine (CID 42613997) is 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2ccc(-c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cc2)CC1.

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

The InChIKey is NOUPACXUUBTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3S/c1-36(33,34)32-8-6-30(7-9-32)17-18-2-4-19(5-3-18)21-14-22(20-15-26-23(25)27-16-20)29-24(28-21)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]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine?

5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 510.62 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 42613997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).