2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone

C31H28FN7OS — CID 59380472

About 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 59380472) has the molecular formula C31H28FN7OS and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 59380472
• Molecular Formula: C31H28FN7OS
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.21
• IUPAC Name: 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)Cc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C31H28FN7OS/c1-37-9-11-38(12-10-37)28(40)15-20-5-7-25-27(14-20)41-31-29(25)30(33-19-34-31)36-24-6-8-26-22(16-24)17-35-39(26)18-21-3-2-4-23(32)13-21/h2-8,13-14,16-17,19H,9-12,15,18H2,1H3,(H,33,34,36)
• InChIKey: MPWOUNLEIXBVKY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 59380472) is 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc3c(c2)sc2ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.

What is the InChIKey of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is MPWOUNLEIXBVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7OS/c1-37-9-11-38(12-10-37)28(40)15-20-5-7-25-27(14-20)41-31-29(25)30(33-19-34-31)36-24-6-8-26-22(16-24)17-35-39(26)18-21-3-2-4-23(32)13-21/h2-8,13-14,16-17,19H,9-12,15,18H2,1H3,(H,33,34,36).

What are the key properties of 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 565.68 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 59380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).