[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone

C27H31ClN6O2S — CID 162091374

About [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone

[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 162091374) has the molecular formula C27H31ClN6O2S and a molecular weight of 539.11 g/mol. Its IUPAC name is [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 162091374
• Molecular Formula: C27H31ClN6O2S
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.19
• IUPAC Name: [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(cc5OCCCCl)CN=C6)c34)C2)CC1
• InChI: InChI=1S/C27H31ClN6O2S/c1-33-6-8-34(9-7-33)27(35)17-3-4-20-23(13-17)37-26-24(20)25(30-16-31-26)32-21-11-18-14-29-15-19(18)12-22(21)36-10-2-5-28/h11-12,14,16-17H,2-10,13,15H2,1H3,(H,30,31,32)
• InChIKey: YNRVWYIUSQSLAT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 162091374) is [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(cc5OCCCCl)CN=C6)c34)C2)CC1.

What is the InChIKey of [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is YNRVWYIUSQSLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2S/c1-33-6-8-34(9-7-33)27(35)17-3-4-20-23(13-17)37-26-24(20)25(30-16-31-26)32-21-11-18-14-29-15-19(18)12-22(21)36-10-2-5-28/h11-12,14,16-17H,2-10,13,15H2,1H3,(H,30,31,32).

What are the key properties of [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 539.11 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 162091374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).