[(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C24H25BrN6O2S — CID 118096084

About [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

[(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 118096084) has the molecular formula C24H25BrN6O2S and a molecular weight of 541.48 g/mol. Its IUPAC name is [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
• PubChem CID: 118096084
• Molecular Formula: C24H25BrN6O2S
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.09
• IUPAC Name: [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6cc5Br)c34)C2)C[C@@H](C)O1
• InChI: InChI=1S/C24H25BrN6O2S/c1-12-9-31(10-13(2)33-12)24(32)14-3-4-16-20(6-14)34-23-21(16)22(26-11-27-23)29-19-5-15-8-28-30-18(15)7-17(19)25/h5,7-8,11-14H,3-4,6,9-10H2,1-2H3,(H,28,30)(H,26,27,29)/t12-,13-,14+/m1/s1
• InChIKey: OVWYJOQHMIXTTP-MCIONIFRSA-N
• XLogP: 4.81
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 118096084) is [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

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

The canonical SMILES for [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6cc5Br)c34)C2)C[C@@H](C)O1.

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

The InChIKey is OVWYJOQHMIXTTP-MCIONIFRSA-N. The full InChI is InChI=1S/C24H25BrN6O2S/c1-12-9-31(10-13(2)33-12)24(32)14-3-4-16-20(6-14)34-23-21(16)22(26-11-27-23)29-19-5-15-8-28-30-18(15)7-17(19)25/h5,7-8,11-14H,3-4,6,9-10H2,1-2H3,(H,28,30)(H,26,27,29)/t12-,13-,14+/m1/s1.

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

[(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 541.48 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 118096084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).