(4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

C33H44N6O4S — CID 168909602

About (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

(4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (PubChem CID 168909602) has the molecular formula C33H44N6O4S and a molecular weight of 620.82 g/mol. Its IUPAC name is (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• PubChem CID: 168909602
• Molecular Formula: C33H44N6O4S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.31
• IUPAC Name: (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• SMILES: Cc1sc2c(c1C#N)[C@]1(CCCC(C(=O)c3nc(OCC4(N(C)C)COC4)cc(O[C@@H](C)C4CCCN4C)n3)=C1N)CCC2
• InChI: InChI=1S/C33H44N6O4S/c1-20(24-10-8-14-39(24)5)43-27-15-26(42-19-32(38(3)4)17-41-18-32)36-31(37-27)29(40)22-9-6-12-33(30(22)35)13-7-11-25-28(33)23(16-34)21(2)44-25/h15,20,24H,6-14,17-19,35H2,1-5H3/t20-,24?,33-/m0/s1
• InChIKey: URTRAPKFBXUQDA-IDKCRTFNSA-N
• XLogP: 4.14
• TPSA: 126.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The IUPAC name of (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (CID 168909602) is (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

What is the SMILES notation for (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The canonical SMILES for (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is Cc1sc2c(c1C#N)[C@]1(CCCC(C(=O)c3nc(OCC4(N(C)C)COC4)cc(O[C@@H](C)C4CCCN4C)n3)=C1N)CCC2.

What is the InChIKey of (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The InChIKey is URTRAPKFBXUQDA-IDKCRTFNSA-N. The full InChI is InChI=1S/C33H44N6O4S/c1-20(24-10-8-14-39(24)5)43-27-15-26(42-19-32(38(3)4)17-41-18-32)36-31(37-27)29(40)22-9-6-12-33(30(22)35)13-7-11-25-28(33)23(16-34)21(2)44-25/h15,20,24H,6-14,17-19,35H2,1-5H3/t20-,24?,33-/m0/s1.

What are the key properties of (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

(4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile has a molecular weight of 620.82 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is sourced from PubChem (CID 168909602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).