[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate

C23H26N6O3S — CID 121408479

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

[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate (PubChem CID 121408479) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
• PubChem CID: 121408479
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
• SMILES: COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(OC(=O)N(C)C(C)C)C3
• InChI: InChI=1S/C23H26N6O3S/c1-12(2)29(3)23(30)32-14-5-6-15-19(8-14)33-22-20(15)21(24-11-25-22)27-17-7-13-10-26-28-16(13)9-18(17)31-4/h7,9-12,14H,5-6,8H2,1-4H3,(H,26,28)(H,24,25,27)
• InChIKey: FDLZTCFZVNZBPI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate (CID 121408479) is [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate.

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

The canonical SMILES for [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate is COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(OC(=O)N(C)C(C)C)C3.

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

The InChIKey is FDLZTCFZVNZBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-12(2)29(3)23(30)32-14-5-6-15-19(8-14)33-22-20(15)21(24-11-25-22)27-17-7-13-10-26-28-16(13)9-18(17)31-4/h7,9-12,14H,5-6,8H2,1-4H3,(H,26,28)(H,24,25,27).

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

[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate has a molecular weight of 466.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 121408479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).