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

C27H25FN6O2S — CID 121408469

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

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate (PubChem CID 121408469) has the molecular formula C27H25FN6O2S and a molecular weight of 516.60 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-[2-(4-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate
• PubChem CID: 121408469
• Molecular Formula: C27H25FN6O2S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.17
• IUPAC Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate
• SMILES: CC(C)(NC(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)c1ccc(F)cc1
• InChI: InChI=1S/C27H25FN6O2S/c1-27(2,16-3-5-17(28)6-4-16)33-26(35)36-19-8-9-20-22(12-19)37-25-23(20)24(29-14-30-25)32-18-7-10-21-15(11-18)13-31-34-21/h3-7,10-11,13-14,19H,8-9,12H2,1-2H3,(H,31,34)(H,33,35)(H,29,30,32)
• InChIKey: AVKGZQPEOFFYKK-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.97
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-[2-(4-fluorophenyl)propan-2-yl]carbamate?

The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate (CID 121408469) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate.

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-[2-(4-fluorophenyl)propan-2-yl]carbamate?

The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate is CC(C)(NC(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)c1ccc(F)cc1.

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

The InChIKey is AVKGZQPEOFFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2S/c1-27(2,16-3-5-17(28)6-4-16)33-26(35)36-19-8-9-20-22(12-19)37-25-23(20)24(29-14-30-25)32-18-7-10-21-15(11-18)13-31-34-21/h3-7,10-11,13-14,19H,8-9,12H2,1-2H3,(H,31,34)(H,33,35)(H,29,30,32).

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-[2-(4-fluorophenyl)propan-2-yl]carbamate?

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 5.97, 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-[2-(4-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 121408469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).