3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C24H24N6O2S — CID 118096380

About 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118096380) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118096380
• Molecular Formula: C24H24N6O2S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.17
• IUPAC Name: 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC2CC2C1)C3
• InChI: InChI=1S/C24H24N6O2S/c1-32-19-7-17-13(8-27-29-17)5-18(19)28-22-21-16-3-2-12(6-20(16)33-23(21)26-11-25-22)24(31)30-9-14-4-15(14)10-30/h5,7-8,11-12,14-15H,2-4,6,9-10H2,1H3,(H,27,29)(H,25,26,28)/t12-,14?,15?/m0/s1
• InChIKey: JZXNTSUMKCXRLD-GRTSSRMGSA-N
• XLogP: 3.90
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118096380) is 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC2CC2C1)C3.

What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is JZXNTSUMKCXRLD-GRTSSRMGSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-32-19-7-17-13(8-27-29-17)5-18(19)28-22-21-16-3-2-12(6-20(16)33-23(21)26-11-25-22)24(31)30-9-14-4-15(14)10-30/h5,7-8,11-12,14-15H,2-4,6,9-10H2,1H3,(H,27,29)(H,25,26,28)/t12-,14?,15?/m0/s1.

What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 460.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118096380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).