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

C25H22N6O2S — CID 121408413

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

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate (PubChem CID 121408413) 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-benzylcarbamate.

Molecular Properties

• Compound Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate
• PubChem CID: 121408413
• 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-benzylcarbamate
• SMILES: O=C(NCc1ccccc1)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
• InChI: InChI=1S/C25H22N6O2S/c32-25(26-12-15-4-2-1-3-5-15)33-18-7-8-19-21(11-18)34-24-22(19)23(27-14-28-24)30-17-6-9-20-16(10-17)13-29-31-20/h1-6,9-10,13-14,18H,7-8,11-12H2,(H,26,32)(H,29,31)(H,27,28,30)
• InChIKey: MKUONABWSGWQBY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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-benzylcarbamate?

The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate (CID 121408413) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate.

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-benzylcarbamate?

The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate is O=C(NCc1ccccc1)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.

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

The InChIKey is MKUONABWSGWQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c32-25(26-12-15-4-2-1-3-5-15)33-18-7-8-19-21(11-18)34-24-22(19)23(27-14-28-24)30-17-6-9-20-16(10-17)13-29-31-20/h1-6,9-10,13-14,18H,7-8,11-12H2,(H,26,32)(H,29,31)(H,27,28,30).

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-benzylcarbamate?

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate has a molecular weight of 470.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 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-benzylcarbamate is sourced from PubChem (CID 121408413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).