3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C39H50N14O3 — CID 157335664

About 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 157335664) has the molecular formula C39H50N14O3 and a molecular weight of 762.92 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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: 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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: 157335664
• Molecular Formula: C39H50N14O3
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.42
• IUPAC Name: 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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: CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.Cc1cc(C)n(C(=O)CC#N)n1
• InChI: InChI=1S/C16H18N6O.C13H17N5.C8H9N3O.C2H6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-6-5-7(2)11(10-6)8(12)3-4-9;1-2-3/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);5H,3H2,1-2H3;3H,2H2,1H3/t11-,16-;9-,13-;;/m00../s1
• InChIKey: BFUREJRUYBHUJS-SJVIJZEVSA-N
• XLogP: 3.50
• TPSA: 224.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 157335664) is 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.Cc1cc(C)n(C(=O)CC#N)n1.

What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 BFUREJRUYBHUJS-SJVIJZEVSA-N. The full InChI is InChI=1S/C16H18N6O.C13H17N5.C8H9N3O.C2H6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-6-5-7(2)11(10-6)8(12)3-4-9;1-2-3/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);5H,3H2,1-2H3;3H,2H2,1H3/t11-,16-;9-,13-;;/m00../s1.

What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?

3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 762.92 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;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 157335664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).