bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C22H28N6O8 — CID 159719643

About bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 159719643) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 159719643
• Molecular Formula: C22H28N6O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.20
• IUPAC Name: bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(C)(O)C(=O)O.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C=O.O=C=O
• InChI: InChI=1S/C16H20N6O.C4H8O3.2CO2/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;1-4(2,7)3(5)6;2*2-1-3/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);7H,1-2H3,(H,5,6);;/t11-,13+;;;/m1.../s1
• InChIKey: MZWGVVIJQXKZNZ-JSFYYTPOSA-N
• XLogP: 0.22
• TPSA: 214.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 159719643) is bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is CC(C)(O)C(=O)O.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is MZWGVVIJQXKZNZ-JSFYYTPOSA-N. The full InChI is InChI=1S/C16H20N6O.C4H8O3.2CO2/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;1-4(2,7)3(5)6;2*2-1-3/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);7H,1-2H3,(H,5,6);;/t11-,13+;;;/m1.../s1.

What are the key properties of bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 504.50 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 159719643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).