2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen

C70H81Cl2N23O10S4 — CID 158674127

About 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen

2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen (PubChem CID 158674127) has the molecular formula C70H81Cl2N23O10S4 and a molecular weight of 1603.74 g/mol. Its IUPAC name is 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen
• PubChem CID: 158674127
• Molecular Formula: C70H81Cl2N23O10S4
• Molecular Weight: 1603.74 g/mol
• Exact Mass: 1601.48
• IUPAC Name: 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(S(=O)(=O)NC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@@H](NC(C)=O)C2)nc1Nc1cc(C2CC2)[nH]n1.CCOC(=O)C(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=C(O)C(=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]
• InChI: InChI=1S/C18H18ClN5O3S.C18H21N7O.C18H16N6O3S2.C16H12ClN5O3S.7H2/c1-2-27-18(26)15(25)12-5-6-13(28-12)17-20-8-10(19)16(22-17)21-14-7-11(23-24-14)9-3-4-9;1-3-12-9-19-18(25-7-6-14(10-25)20-11(2)26)22-17(12)21-16-8-15(23-24-16)13-4-5-13;1-3-11-9-19-18(14-6-7-16(28-14)29(26,27)24-10(2)25)21-17(11)20-15-8-13(22-23-15)12-4-5-12;17-8-6-18-15(11-4-3-10(26-11)13(23)16(24)25)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;;;;/h5-9,15,25H,2-4H2,1H3,(H2,20,21,22,23,24);1,8-9,13-14H,4-7,10H2,2H3,(H,20,26)(H2,19,21,22,23,24);1,6-9,12H,4-5H2,2H3,(H,24,25)(H2,19,20,21,22,23);3-7H,1-2H2,(H,24,25)(H2,18,19,20,21,22);7*1H/t;14-;;;;;;;;;/m.1........./s1
• InChIKey: IEHPFFXLLDFUHT-JRCWXPGOSA-N
• XLogP: 12.86
• TPSA: 462.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1603.74
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

The IUPAC name of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen (CID 158674127) is 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen.

What is the SMILES notation for 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

The canonical SMILES for 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen is C#Cc1cnc(-c2ccc(S(=O)(=O)NC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@@H](NC(C)=O)C2)nc1Nc1cc(C2CC2)[nH]n1.CCOC(=O)C(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=C(O)C(=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].

What is the InChIKey of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

The InChIKey is IEHPFFXLLDFUHT-JRCWXPGOSA-N. The full InChI is InChI=1S/C18H18ClN5O3S.C18H21N7O.C18H16N6O3S2.C16H12ClN5O3S.7H2/c1-2-27-18(26)15(25)12-5-6-13(28-12)17-20-8-10(19)16(22-17)21-14-7-11(23-24-14)9-3-4-9;1-3-12-9-19-18(25-7-6-14(10-25)20-11(2)26)22-17(12)21-16-8-15(23-24-16)13-4-5-13;1-3-11-9-19-18(14-6-7-16(28-14)29(26,27)24-10(2)25)21-17(11)20-15-8-13(22-23-15)12-4-5-12;17-8-6-18-15(11-4-3-10(26-11)13(23)16(24)25)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;;;;/h5-9,15,25H,2-4H2,1H3,(H2,20,21,22,23,24);1,8-9,13-14H,4-7,10H2,2H3,(H,20,26)(H2,19,21,22,23,24);1,6-9,12H,4-5H2,2H3,(H,24,25)(H2,19,20,21,22,23);3-7H,1-2H2,(H,24,25)(H2,18,19,20,21,22);7*1H/t;14-;;;;;;;;;/m.1........./s1.

What are the key properties of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen has a molecular weight of 1603.74 g/mol, XLogP of 12.86, 24 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylacetamide;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen is sourced from PubChem (CID 158674127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).