5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen

C73H86ClN23O10S4 — CID 159194435

About 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen

5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen (PubChem CID 159194435) has the molecular formula C73H86ClN23O10S4 and a molecular weight of 1609.36 g/mol. Its IUPAC name is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen
• PubChem CID: 159194435
• Molecular Formula: C73H86ClN23O10S4
• Molecular Weight: 1609.36 g/mol
• Exact Mass: 1607.55
• IUPAC Name: 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(C(=O)C(=O)OCC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(S(=O)(=O)NC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCC2C(=O)OC)nc1Nc1cc(C2CC2)[nH]n1.O=[N+]([O-])c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H22N6O3S2.C20H17N5O3S.C18H20N6O2.C14H11ClN6O2S.8H2/c1-5-12-11-22-19(24-18(12)23-16-10-14(25-26-16)13-6-7-13)15-8-9-17(31-15)32(29,30)27-20(28)21(2,3)4;1-3-11-10-21-19(15-8-7-14(29-15)17(26)20(27)28-4-2)23-18(11)22-16-9-13(24-25-16)12-5-6-12;1-3-11-10-19-18(24-8-4-5-14(24)17(25)26-2)21-16(11)20-15-9-13(22-23-15)12-6-7-12;15-8-6-16-14(10-3-4-12(24-10)21(22)23)18-13(8)17-11-5-9(19-20-11)7-1-2-7;;;;;;;;/h1,8-11,13H,6-7H2,2-4H3,(H,27,28)(H2,22,23,24,25,26);1,7-10,12H,4-6H2,2H3,(H2,21,22,23,24,25);1,9-10,12,14H,4-8H2,2H3,(H2,19,20,21,22,23);3-7H,1-2H2,(H2,16,17,18,19,20);8*1H
• InChIKey: KOMHKDVMZJNRPH-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 445.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.36
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

The IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen (CID 159194435) is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen.

What is the SMILES notation for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

The canonical SMILES for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen is C#Cc1cnc(-c2ccc(C(=O)C(=O)OCC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(S(=O)(=O)NC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCC2C(=O)OC)nc1Nc1cc(C2CC2)[nH]n1.O=[N+]([O-])c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

The InChIKey is KOMHKDVMZJNRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2.C20H17N5O3S.C18H20N6O2.C14H11ClN6O2S.8H2/c1-5-12-11-22-19(24-18(12)23-16-10-14(25-26-16)13-6-7-13)15-8-9-17(31-15)32(29,30)27-20(28)21(2,3)4;1-3-11-10-21-19(15-8-7-14(29-15)17(26)20(27)28-4-2)23-18(11)22-16-9-13(24-25-16)12-5-6-12;1-3-11-10-19-18(24-8-4-5-14(24)17(25)26-2)21-16(11)20-15-9-13(22-23-15)12-6-7-12;15-8-6-16-14(10-3-4-12(24-10)21(22)23)18-13(8)17-11-5-9(19-20-11)7-1-2-7;;;;;;;;/h1,8-11,13H,6-7H2,2-4H3,(H,27,28)(H2,22,23,24,25,26);1,7-10,12H,4-6H2,2H3,(H2,21,22,23,24,25);1,9-10,12,14H,4-8H2,2H3,(H2,19,20,21,22,23);3-7H,1-2H2,(H2,16,17,18,19,20);8*1H.

What are the key properties of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen has a molecular weight of 1609.36 g/mol, XLogP of 14.68, 23 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-nitrothiophen-2-yl)pyrimidin-4-amine;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 159194435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).