2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride

C56H48Cl4N22O6 — CID 167635637

About 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride

2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride (PubChem CID 167635637) has the molecular formula C56H48Cl4N22O6 and a molecular weight of 1266.96 g/mol. Its IUPAC name is 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride
• PubChem CID: 167635637
• Molecular Formula: C56H48Cl4N22O6
• Molecular Weight: 1266.96 g/mol
• Exact Mass: 1264.29
• IUPAC Name: 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride
• SMILES: Cl.N#CCCC(=O)c1ccc(-c2nc(Nc3cnn(CC#N)c3)ncc2Cl)cc1.N#CCCC(=O)c1ccc(-c2nc(Nc3cnn(CC(N)=O)c3)ncc2Cl)cc1.N#CCN.NC(=O)Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
• InChI: InChI=1S/C19H16ClN7O2.C19H14ClN7O.C16H13ClN6O3.C2H4N2.ClH/c20-15-9-23-19(25-14-8-24-27(10-14)11-17(22)29)26-18(15)13-5-3-12(4-6-13)16(28)2-1-7-21;20-16-11-23-19(25-15-10-24-27(12-15)9-8-22)26-18(16)14-5-3-13(4-6-14)17(28)2-1-7-21;17-12-6-19-16(21-11-5-20-23(7-11)8-13(18)24)22-14(12)9-1-3-10(4-2-9)15(25)26;3-1-2-4;/h3-6,8-10H,1-2,11H2,(H2,22,29)(H,23,25,26);3-6,10-12H,1-2,9H2,(H,23,25,26);1-7H,8H2,(H2,18,24)(H,25,26)(H,19,21,22);1,3H2;1H
• InChIKey: MHSHQCUKSNMXEG-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 445.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1266.96
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride?

The IUPAC name of 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride (CID 167635637) is 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride?

The canonical SMILES for 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride is Cl.N#CCCC(=O)c1ccc(-c2nc(Nc3cnn(CC#N)c3)ncc2Cl)cc1.N#CCCC(=O)c1ccc(-c2nc(Nc3cnn(CC(N)=O)c3)ncc2Cl)cc1.N#CCN.NC(=O)Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.

What is the InChIKey of 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride?

The InChIKey is MHSHQCUKSNMXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2.C19H14ClN7O.C16H13ClN6O3.C2H4N2.ClH/c20-15-9-23-19(25-14-8-24-27(10-14)11-17(22)29)26-18(15)13-5-3-12(4-6-13)16(28)2-1-7-21;20-16-11-23-19(25-15-10-24-27(12-15)9-8-22)26-18(16)14-5-3-13(4-6-14)17(28)2-1-7-21;17-12-6-19-16(21-11-5-20-23(7-11)8-13(18)24)22-14(12)9-1-3-10(4-2-9)15(25)26;3-1-2-4;/h3-6,8-10H,1-2,11H2,(H2,22,29)(H,23,25,26);3-6,10-12H,1-2,9H2,(H,23,25,26);1-7H,8H2,(H2,18,24)(H,25,26)(H,19,21,22);1,3H2;1H.

What are the key properties of 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride?

2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride has a molecular weight of 1266.96 g/mol, XLogP of 8.27, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetonitrile;4-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid;4-[4-[5-chloro-2-[[1-(cyanomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;2-[4-[[5-chloro-4-[4-(3-cyanopropanoyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 167635637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).