4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C28H32N8OS2 — CID 11497768

About 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11497768) has the molecular formula C28H32N8OS2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
• PubChem CID: 11497768
• Molecular Formula: C28H32N8OS2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.21
• IUPAC Name: 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
• SMILES: C[C@@H]1CN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C[C@H](C)N1Cc1nccs1
• InChI: InChI=1S/C28H32N8OS2/c1-18-14-34(15-19(2)36(18)17-25-29-6-11-38-25)16-20-12-24-26(39-20)28(35-7-9-37-10-8-35)32-27(31-24)21-4-3-5-23-22(21)13-30-33-23/h3-6,11-13,18-19H,7-10,14-17H2,1-2H3,(H,30,33)/t18-,19+
• InChIKey: SHTHBHPLQLTJKA-KDURUIRLSA-N
• XLogP: 4.62
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11497768) is 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is C[C@@H]1CN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C[C@H](C)N1Cc1nccs1.

What is the InChIKey of 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

The InChIKey is SHTHBHPLQLTJKA-KDURUIRLSA-N. The full InChI is InChI=1S/C28H32N8OS2/c1-18-14-34(15-19(2)36(18)17-25-29-6-11-38-25)16-20-12-24-26(39-20)28(35-7-9-37-10-8-35)32-27(31-24)21-4-3-5-23-22(21)13-30-33-23/h3-6,11-13,18-19H,7-10,14-17H2,1-2H3,(H,30,33)/t18-,19+.

What are the key properties of 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 560.75 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(3S,5R)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11497768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).