ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)

C34H43N12O3P — CID 157130043

About ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)

ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) (PubChem CID 157130043) has the molecular formula C34H43N12O3P and a molecular weight of 698.77 g/mol. Its IUPAC name is ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile).

Molecular Properties

• Compound Name: ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)
• PubChem CID: 157130043
• Molecular Formula: C34H43N12O3P
• Molecular Weight: 698.77 g/mol
• Exact Mass: 698.33
• IUPAC Name: ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)
• SMILES: CCPO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
• InChI: InChI=1S/2C16H18N6O.C2H7OP/c2*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-2-4-3/h2*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3-4H,2H2,1H3/t2*11-,16-;/m00./s1
• InChIKey: AIYPGUQVDGWSED-ATRKOAKSSA-N
• XLogP: 3.19
• TPSA: 198.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.77
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

The IUPAC name of ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) (CID 157130043) is ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile).

What is the SMILES notation for ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

The canonical SMILES for ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) is CCPO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.

What is the InChIKey of ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

The InChIKey is AIYPGUQVDGWSED-ATRKOAKSSA-N. The full InChI is InChI=1S/2C16H18N6O.C2H7OP/c2*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-2-4-3/h2*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3-4H,2H2,1H3/t2*11-,16-;/m00./s1.

What are the key properties of ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) has a molecular weight of 698.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethylphosphinous acid;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) is sourced from PubChem (CID 157130043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).