4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one

C26H36ClN5O5S — CID 149325429

About 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one (PubChem CID 149325429) has the molecular formula C26H36ClN5O5S and a molecular weight of 566.12 g/mol. Its IUPAC name is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one
• PubChem CID: 149325429
• Molecular Formula: C26H36ClN5O5S
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one
• SMILES: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CCC(S(C)(=O)=O)CC3)n2)c1
• InChI: InChI=1S/C26H36ClN5O5S/c1-15-24(23(16(2)28)17(3)33)30-25(31-26(15)32-10-8-20(9-11-32)38(5,35)36)21-12-19(6-7-22(21)27)37-14-18(34)13-29-4/h6-7,12,18,20,29,34H,8-11,13-14,28H2,1-5H3/t18-/m1/s1
• InChIKey: JKTAXACSSQSNRT-GOSISDBHSA-N
• XLogP: 2.36
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one?

The IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one (CID 149325429) is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one.

What is the SMILES notation for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one?

The canonical SMILES for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CCC(S(C)(=O)=O)CC3)n2)c1.

What is the InChIKey of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one?

The InChIKey is JKTAXACSSQSNRT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H36ClN5O5S/c1-15-24(23(16(2)28)17(3)33)30-25(31-26(15)32-10-8-20(9-11-32)38(5,35)36)21-12-19(6-7-22(21)27)37-14-18(34)13-29-4/h6-7,12,18,20,29,34H,8-11,13-14,28H2,1-5H3/t18-/m1/s1.

What are the key properties of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one?

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one has a molecular weight of 566.12 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one is sourced from PubChem (CID 149325429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).