3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile

C41H43Cl2N13O3 — CID 167566389

About 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile

3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile (PubChem CID 167566389) has the molecular formula C41H43Cl2N13O3 and a molecular weight of 836.79 g/mol. Its IUPAC name is 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile.

Molecular Properties

• Compound Name: 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
• PubChem CID: 167566389
• Molecular Formula: C41H43Cl2N13O3
• Molecular Weight: 836.79 g/mol
• Exact Mass: 835.30
• IUPAC Name: 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile
• SMILES: CC(C)(C#N)CN.Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)CCC(C)(C)C#N)cc3)n2)cn1.Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
• InChI: InChI=1S/C21H21ClN6O.C15H12ClN5O2.C5H10N2/c1-21(2,13-23)9-8-18(29)14-4-6-15(7-5-14)19-17(22)11-24-20(27-19)26-16-10-25-28(3)12-16;1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23;1-5(2,3-6)4-7/h4-7,10-12H,8-9H2,1-3H3,(H,24,26,27);2-8H,1H3,(H,22,23)(H,17,19,20);3,6H2,1-2H3
• InChIKey: FILJWVIGHDTEAJ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 239.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.79
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?

The IUPAC name of 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile (CID 167566389) is 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile.

What is the SMILES notation for 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?

The canonical SMILES for 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile is CC(C)(C#N)CN.Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)CCC(C)(C)C#N)cc3)n2)cn1.Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.

What is the InChIKey of 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?

The InChIKey is FILJWVIGHDTEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O.C15H12ClN5O2.C5H10N2/c1-21(2,13-23)9-8-18(29)14-4-6-15(7-5-14)19-17(22)11-24-20(27-19)26-16-10-25-28(3)12-16;1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23;1-5(2,3-6)4-7/h4-7,10-12H,8-9H2,1-3H3,(H,24,26,27);2-8H,1H3,(H,22,23)(H,17,19,20);3,6H2,1-2H3.

What are the key properties of 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile?

3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile has a molecular weight of 836.79 g/mol, XLogP of 8.25, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2,2-dimethylpropanenitrile;4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid;5-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-2,2-dimethyl-5-oxopentanenitrile is sourced from PubChem (CID 167566389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).