[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate

C25H22N6O2S — CID 121408454

About [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate (PubChem CID 121408454) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate.

Molecular Properties

• Compound Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate
• PubChem CID: 121408454
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate
• SMILES: CN(C(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)c1ccccc1
• InChI: InChI=1S/C25H22N6O2S/c1-31(17-5-3-2-4-6-17)25(32)33-18-8-9-19-21(12-18)34-24-22(19)23(26-14-27-24)29-16-7-10-20-15(11-16)13-28-30-20/h2-7,10-11,13-14,18H,8-9,12H2,1H3,(H,28,30)(H,26,27,29)
• InChIKey: PZKLUUNBIHGLBA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate?

The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate (CID 121408454) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate.

What is the SMILES notation for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate?

The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate is CN(C(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)c1ccccc1.

What is the InChIKey of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate?

The InChIKey is PZKLUUNBIHGLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-31(17-5-3-2-4-6-17)25(32)33-18-8-9-19-21(12-18)34-24-22(19)23(26-14-27-24)29-16-7-10-20-15(11-16)13-28-30-20/h2-7,10-11,13-14,18H,8-9,12H2,1H3,(H,28,30)(H,26,27,29).

What are the key properties of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate?

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate has a molecular weight of 470.56 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 121408454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).