4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine

C22H28N8O3S2 — CID 70793471

About 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine

4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine (PubChem CID 70793471) has the molecular formula C22H28N8O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
• PubChem CID: 70793471
• Molecular Formula: C22H28N8O3S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.17
• IUPAC Name: 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
• SMILES: CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc5c(c4)CCN5)nc3s2)CC1
• InChI: InChI=1S/C22H28N8O3S2/c1-35(31,32)30-6-4-28(5-7-30)14-17-25-18-21(29-8-10-33-11-9-29)26-20(27-22(18)34-17)16-12-15-2-3-23-19(15)24-13-16/h12-13H,2-11,14H2,1H3,(H,23,24)
• InChIKey: UIHJCRCIKMGNLT-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?

The IUPAC name of 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine (CID 70793471) is 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine.

What is the SMILES notation for 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?

The canonical SMILES for 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine is CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc5c(c4)CCN5)nc3s2)CC1.

What is the InChIKey of 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?

The InChIKey is UIHJCRCIKMGNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3S2/c1-35(31,32)30-6-4-28(5-7-30)14-17-25-18-21(29-8-10-33-11-9-29)26-20(27-22(18)34-17)16-12-15-2-3-23-19(15)24-13-16/h12-13H,2-11,14H2,1H3,(H,23,24).

What are the key properties of 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?

4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine has a molecular weight of 516.65 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 70793471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).