4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C23H24N7O3S2- — CID 118914310

About 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 118914310) has the molecular formula C23H24N7O3S2- and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
• PubChem CID: 118914310
• Molecular Formula: C23H24N7O3S2-
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
• SMILES: Cc1c(-c2ccc(CCNS(=O)[O-])cc2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C23H25N7O3S2/c1-14-18-20(34-19(14)16-4-2-15(3-5-16)6-7-27-35(31)32)22(30-8-10-33-11-9-30)29-21(28-18)17-12-25-23(24)26-13-17/h2-5,12-13,27H,6-11H2,1H3,(H,31,32)(H2,24,25,26)/p-1
• InChIKey: HXFTYAPDXJKEOC-UHFFFAOYSA-M
• XLogP: 2.47
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 118914310) is 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is Cc1c(-c2ccc(CCNS(=O)[O-])cc2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The InChIKey is HXFTYAPDXJKEOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N7O3S2/c1-14-18-20(34-19(14)16-4-2-15(3-5-16)6-7-27-35(31)32)22(30-8-10-33-11-9-30)29-21(28-18)17-12-25-23(24)26-13-17/h2-5,12-13,27H,6-11H2,1H3,(H,31,32)(H2,24,25,26)/p-1.

What are the key properties of 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 510.63 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 118914310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).