3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen

C74H92Cl2N26O5S3 — CID 157379351

About 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen

3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen (PubChem CID 157379351) has the molecular formula C74H92Cl2N26O5S3 and a molecular weight of 1592.83 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
• PubChem CID: 157379351
• Molecular Formula: C74H92Cl2N26O5S3
• Molecular Weight: 1592.83 g/mol
• Exact Mass: 1590.63
• IUPAC Name: 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
• SMILES: C#Cc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1cc(C2CC2)[nH]n1.COCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.N#Cc1cccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.O=S(=O)(NC1CC1)c1ccc(Nc2nccc(Cc3cc(C4CC4)n[nH]3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H17N7.C20H22N6O2S.C17H14ClN7.C17H19ClN6O3S2.10H2/c1-2-12-11-22-20(23-15-5-6-16-14(9-15)7-8-21-16)25-19(12)24-18-10-17(26-27-18)13-3-4-13;27-29(28,26-15-3-4-15)18-7-5-14(6-8-18)22-20-21-10-9-16(23-20)11-17-12-19(25-24-17)13-1-2-13;18-13-9-20-17(21-12-3-1-2-10(6-12)8-19)23-16(13)22-15-7-14(24-25-15)11-4-5-11;1-27-7-6-20-29(25,26)15-5-4-13(28-15)17-19-9-11(18)16(22-17)21-14-8-12(23-24-14)10-2-3-10;;;;;;;;;;/h1,5-11,13,21H,3-4H2,(H3,22,23,24,25,26,27);5-10,12-13,15,26H,1-4,11H2,(H,24,25)(H,21,22,23);1-3,6-7,9,11H,4-5H2,(H3,20,21,22,23,24,25);4-5,8-10,20H,2-3,6-7H2,1H3,(H2,19,21,22,23,24);10*1H
• InChIKey: BKRPBTAFDXSUIU-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 431.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.83
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?

The IUPAC name of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen (CID 157379351) is 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen.

What is the SMILES notation for 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?

The canonical SMILES for 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen is C#Cc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1cc(C2CC2)[nH]n1.COCCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.N#Cc1cccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.O=S(=O)(NC1CC1)c1ccc(Nc2nccc(Cc3cc(C4CC4)n[nH]3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?

The InChIKey is BKRPBTAFDXSUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7.C20H22N6O2S.C17H14ClN7.C17H19ClN6O3S2.10H2/c1-2-12-11-22-20(23-15-5-6-16-14(9-15)7-8-21-16)25-19(12)24-18-10-17(26-27-18)13-3-4-13;27-29(28,26-15-3-4-15)18-7-5-14(6-8-18)22-20-21-10-9-16(23-20)11-17-12-19(25-24-17)13-1-2-13;18-13-9-20-17(21-12-3-1-2-10(6-12)8-19)23-16(13)22-15-7-14(24-25-15)11-4-5-11;1-27-7-6-20-29(25,26)15-5-4-13(28-15)17-19-9-11(18)16(22-17)21-14-8-12(23-24-14)10-2-3-10;;;;;;;;;;/h1,5-11,13,21H,3-4H2,(H3,22,23,24,25,26,27);5-10,12-13,15,26H,1-4,11H2,(H,24,25)(H,21,22,23);1-3,6-7,9,11H,4-5H2,(H3,20,21,22,23,24,25);4-5,8-10,20H,2-3,6-7H2,1H3,(H2,19,21,22,23,24);10*1H.

What are the key properties of 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?

3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen has a molecular weight of 1592.83 g/mol, XLogP of 16.56, 27 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-methoxyethyl)thiophene-2-sulfonamide;N-cyclopropyl-4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 157379351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).