(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine

C70H74BCl7N20O12 — CID 167556187

About (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine

(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine (PubChem CID 167556187) has the molecular formula C70H74BCl7N20O12 and a molecular weight of 1646.47 g/mol. Its IUPAC name is (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine.

Molecular Properties

• Compound Name: (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine
• PubChem CID: 167556187
• Molecular Formula: C70H74BCl7N20O12
• Molecular Weight: 1646.47 g/mol
• Exact Mass: 1642.37
• IUPAC Name: (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine
• SMILES: C.C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2Cl)cc1.CC[C@H](N)C#N.Clc1ncc(Cl)c(Cl)n1.Nc1cnn(CCO)c1.O=C(O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.O=C(O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2Cl)cc1.O=C(O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C21H21ClN6O2.C16H14ClN5O3.C11H6Cl2N2O2.C7H7BO4.C5H9N3O.C4HCl3N2.C4H8N2.2CH4/c1-2-14(10-23)9-19(30)15-3-5-16(6-4-15)20-18(22)12-24-21(27-20)26-17-11-25-28(13-17)7-8-29;17-13-8-18-16(20-12-7-19-22(9-12)5-6-23)21-14(13)10-1-3-11(4-2-10)15(24)25;12-8-5-14-11(13)15-9(8)6-1-3-7(4-2-6)10(16)17;9-7(10)5-1-3-6(4-2-5)8(11)12;6-5-3-7-8(4-5)1-2-9;5-2-1-8-4(7)9-3(2)6;1-2-4(6)3-5;;/h3-6,11-14,29H,2,7-9H2,1H3,(H,24,26,27);1-4,7-9,23H,5-6H2,(H,24,25)(H,18,20,21);1-5H,(H,16,17);1-4,11-12H,(H,9,10);3-4,9H,1-2,6H2;1H;4H,2,6H2,1H3;2*1H4/t14-;;;;;;4-;;/m1.....0../s1
• InChIKey: DATYTPINNGADPB-DIFOMUDZSA-N
• XLogP: 11.91
• TPSA: 510.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.47
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine?

The IUPAC name of (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine (CID 167556187) is (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine.

What is the SMILES notation for (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine?

The canonical SMILES for (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine is C.C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2Cl)cc1.CC[C@H](N)C#N.Clc1ncc(Cl)c(Cl)n1.Nc1cnn(CCO)c1.O=C(O)c1ccc(-c2nc(Cl)ncc2Cl)cc1.O=C(O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2Cl)cc1.O=C(O)c1ccc(B(O)O)cc1.

What is the InChIKey of (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine?

The InChIKey is DATYTPINNGADPB-DIFOMUDZSA-N. The full InChI is InChI=1S/C21H21ClN6O2.C16H14ClN5O3.C11H6Cl2N2O2.C7H7BO4.C5H9N3O.C4HCl3N2.C4H8N2.2CH4/c1-2-14(10-23)9-19(30)15-3-5-16(6-4-15)20-18(22)12-24-21(27-20)26-17-11-25-28(13-17)7-8-29;17-13-8-18-16(20-12-7-19-22(9-12)5-6-23)21-14(13)10-1-3-11(4-2-10)15(24)25;12-8-5-14-11(13)15-9(8)6-1-3-7(4-2-6)10(16)17;9-7(10)5-1-3-6(4-2-5)8(11)12;6-5-3-7-8(4-5)1-2-9;5-2-1-8-4(7)9-3(2)6;1-2-4(6)3-5;;/h3-6,11-14,29H,2,7-9H2,1H3,(H,24,26,27);1-4,7-9,23H,5-6H2,(H,24,25)(H,18,20,21);1-5H,(H,16,17);1-4,11-12H,(H,9,10);3-4,9H,1-2,6H2;1H;4H,2,6H2,1H3;2*1H4/t14-;;;;;;4-;;/m1.....0../s1.

What are the key properties of (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine?

(2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine has a molecular weight of 1646.47 g/mol, XLogP of 11.91, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanenitrile;2-(4-aminopyrazol-1-yl)ethanol;4-boronobenzoic acid;4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile;4-(2,5-dichloropyrimidin-4-yl)benzoic acid;methane;2,4,5-trichloropyrimidine is sourced from PubChem (CID 167556187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).