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

C25H27N7O3S — CID 121408498

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

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate (PubChem CID 121408498) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 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-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate.

Molecular Properties

• Compound Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
• PubChem CID: 121408498
• Molecular Formula: C25H27N7O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.19
• IUPAC Name: [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
• SMILES: O=C(NCCCN1CCCC1=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
• InChI: InChI=1S/C25H27N7O3S/c33-21-3-1-9-32(21)10-2-8-26-25(34)35-17-5-6-18-20(12-17)36-24-22(18)23(27-14-28-24)30-16-4-7-19-15(11-16)13-29-31-19/h4,7,11,13-14,17H,1-3,5-6,8-10,12H2,(H,26,34)(H,29,31)(H,27,28,30)
• InChIKey: LFRIYSBJKFCGGO-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?

The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate (CID 121408498) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?

The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate is O=C(NCCCN1CCCC1=O)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-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?

The InChIKey is LFRIYSBJKFCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c33-21-3-1-9-32(21)10-2-8-26-25(34)35-17-5-6-18-20(12-17)36-24-22(18)23(27-14-28-24)30-16-4-7-19-15(11-16)13-29-31-19/h4,7,11,13-14,17H,1-3,5-6,8-10,12H2,(H,26,34)(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-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate has a molecular weight of 505.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate is sourced from PubChem (CID 121408498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).