(4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

C33H35N9O2S — CID 168910456

About (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

(4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (PubChem CID 168910456) has the molecular formula C33H35N9O2S and a molecular weight of 621.77 g/mol. Its IUPAC name is (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• PubChem CID: 168910456
• Molecular Formula: C33H35N9O2S
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.26
• IUPAC Name: (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• SMILES: C=C[C@H](Oc1cc(-n2cncc3ccnc2-3)nc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N)c(C#N)c23)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C33H35N9O2S/c1-3-23(22-8-6-14-41(22)2)44-26-15-25(42-18-37-17-19-10-13-38-32(19)42)39-31(40-26)28(43)20-7-4-11-33(29(20)35)12-5-9-24-27(33)21(16-34)30(36)45-24/h3,10,13,15,17-18,22-23H,1,4-9,11-12,14,35-36H2,2H3/t22-,23-,33-/m0/s1
• InChIKey: WMACWTGJVYRGAX-BHWLZUDQSA-N
• XLogP: 4.56
• TPSA: 161.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The IUPAC name of (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (CID 168910456) is (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

What is the SMILES notation for (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The canonical SMILES for (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is C=C[C@H](Oc1cc(-n2cncc3ccnc2-3)nc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N)c(C#N)c23)n1)[C@@H]1CCCN1C.

What is the InChIKey of (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The InChIKey is WMACWTGJVYRGAX-BHWLZUDQSA-N. The full InChI is InChI=1S/C33H35N9O2S/c1-3-23(22-8-6-14-41(22)2)44-26-15-25(42-18-37-17-19-10-13-38-32(19)42)39-31(40-26)28(43)20-7-4-11-33(29(20)35)12-5-9-24-27(33)21(16-34)30(36)45-24/h3,10,13,15,17-18,22-23H,1,4-9,11-12,14,35-36H2,2H3/t22-,23-,33-/m0/s1.

What are the key properties of (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

(4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile has a molecular weight of 621.77 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is sourced from PubChem (CID 168910456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).