[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate

C24H32N8O4S — CID 122444116

About [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate (PubChem CID 122444116) has the molecular formula C24H32N8O4S and a molecular weight of 528.64 g/mol. Its IUPAC name is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate
• PubChem CID: 122444116
• Molecular Formula: C24H32N8O4S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.23
• IUPAC Name: [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate
• SMILES: Cc1cc(OCCN2CCOCC2)ccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1
• InChI: InChI=1S/C24H32N8O4S/c1-16-13-18(35-12-9-30-7-10-34-11-8-30)3-4-19(16)27-24(33)36-31-5-6-32(17(2)14-31)21-20-22(37-15-26-20)29-23(25)28-21/h3-4,13,15,17H,5-12,14H2,1-2H3,(H,27,33)(H2,25,28,29)/t17-/m0/s1
• InChIKey: WVDIEOMNPLQUHY-KRWDZBQOSA-N
• XLogP: 2.36
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate?

The IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate (CID 122444116) is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate.

What is the SMILES notation for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate?

The canonical SMILES for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate is Cc1cc(OCCN2CCOCC2)ccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1.

What is the InChIKey of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate?

The InChIKey is WVDIEOMNPLQUHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32N8O4S/c1-16-13-18(35-12-9-30-7-10-34-11-8-30)3-4-19(16)27-24(33)36-31-5-6-32(17(2)14-31)21-20-22(37-15-26-20)29-23(25)28-21/h3-4,13,15,17H,5-12,14H2,1-2H3,(H,27,33)(H2,25,28,29)/t17-/m0/s1.

What are the key properties of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate?

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate has a molecular weight of 528.64 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate is sourced from PubChem (CID 122444116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).