[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C23H26BrN5OS — CID 58774572

About [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 58774572) has the molecular formula C23H26BrN5OS and a molecular weight of 500.47 g/mol. Its IUPAC name is [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 58774572
• Molecular Formula: C23H26BrN5OS
• Molecular Weight: 500.47 g/mol
• Exact Mass: 499.10
• IUPAC Name: [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: CN(C)[C@@H]1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cccc(Br)c5)c34)C2)C1
• InChI: InChI=1S/C23H26BrN5OS/c1-28(2)17-8-9-29(12-17)23(30)14-6-7-18-19(10-14)31-22-20(18)21(25-13-26-22)27-16-5-3-4-15(24)11-16/h3-5,11,13-14,17H,6-10,12H2,1-2H3,(H,25,26,27)/t14?,17-/m1/s1
• InChIKey: IGDFUYLISJLJRA-FBMWCMRBSA-N
• XLogP: 4.46
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 58774572) is [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cccc(Br)c5)c34)C2)C1.

What is the InChIKey of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is IGDFUYLISJLJRA-FBMWCMRBSA-N. The full InChI is InChI=1S/C23H26BrN5OS/c1-28(2)17-8-9-29(12-17)23(30)14-6-7-18-19(10-14)31-22-20(18)21(25-13-26-22)27-16-5-3-4-15(24)11-16/h3-5,11,13-14,17H,6-10,12H2,1-2H3,(H,25,26,27)/t14?,17-/m1/s1.

What are the key properties of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 500.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58774572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).