4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C27H34N6O3S2 — CID 123992881

About 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 123992881) has the molecular formula C27H34N6O3S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
• PubChem CID: 123992881
• Molecular Formula: C27H34N6O3S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
• SMILES: CS(=O)(=O)CC1CCCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C27H34N6O3S2/c1-38(34,35)18-19-5-2-3-9-32(10-8-19)17-20-15-24-25(37-20)27(33-11-13-36-14-12-33)30-26(29-24)21-6-4-7-23-22(21)16-28-31-23/h4,6-7,15-16,19H,2-3,5,8-14,17-18H2,1H3,(H,28,31)
• InChIKey: FRPJDWLWMXZTQL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 123992881) is 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)CC1CCCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

The InChIKey is FRPJDWLWMXZTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S2/c1-38(34,35)18-19-5-2-3-9-32(10-8-19)17-20-15-24-25(37-20)27(33-11-13-36-14-12-33)30-26(29-24)21-6-4-7-23-22(21)16-28-31-23/h4,6-7,15-16,19H,2-3,5,8-14,17-18H2,1H3,(H,28,31).

What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?

4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 554.74 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 123992881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).