3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile

C40H52N14O2 — CID 159025416

About 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile

3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 159025416) has the molecular formula C40H52N14O2 and a molecular weight of 760.95 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile
• PubChem CID: 159025416
• Molecular Formula: C40H52N14O2
• Molecular Weight: 760.95 g/mol
• Exact Mass: 760.44
• IUPAC Name: 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile
• SMILES: C.CC1CN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CNC12CCCN(c1ncnc3[nH]ccc13)C2.Cc1cc(C)n(C(=O)CC#N)n1
• InChI: InChI=1S/C17H20N6O.C14H19N5.C8H9N3O.CH4/c1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16;1-10-7-18-14(10)4-2-6-19(8-14)13-11-3-5-15-12(11)16-9-17-13;1-6-5-7(2)11(10-6)8(12)3-4-9;/h4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21);3,5,9-10,18H,2,4,6-8H2,1H3,(H,15,16,17);5H,3H2,1-2H3;1H4
• InChIKey: JUFJFTYCHMDIPP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile (CID 159025416) is 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile is C.CC1CN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CNC12CCCN(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;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?

The InChIKey is JUFJFTYCHMDIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.C14H19N5.C8H9N3O.CH4/c1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16;1-10-7-18-14(10)4-2-6-19(8-14)13-11-3-5-15-12(11)16-9-17-13;1-6-5-7(2)11(10-6)8(12)3-4-9;/h4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21);3,5,9-10,18H,2,4,6-8H2,1H3,(H,15,16,17);5H,3H2,1-2H3;1H4.

What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?

3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile has a molecular weight of 760.95 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;methane;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 159025416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).