(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen

C76H94N22O7S4 — CID 158645036

About (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen (PubChem CID 158645036) has the molecular formula C76H94N22O7S4 and a molecular weight of 1556.00 g/mol. Its IUPAC name is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen
• PubChem CID: 158645036
• Molecular Formula: C76H94N22O7S4
• Molecular Weight: 1556.00 g/mol
• Exact Mass: 1554.66
• IUPAC Name: (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(S(=O)(=O)NC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc([C@@H](O)CC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc([C@H](C)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCC2C(=O)OC)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H22N6O3S2.C19H19N5OS.C18H20N6O2.C18H17N5OS.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;1-3-11-10-20-19(16-8-7-15(26-16)14(25)4-2)22-18(11)21-17-9-13(23-24-17)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;1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12;;;;;;;;/h1,8-11,13H,6-7H2,2-4H3,(H,27,28)(H2,22,23,24,25,26);1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24);1,9-10,12,14H,4-8H2,2H3,(H2,19,20,21,22,23);1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23);8*1H/t;14-;;10-;;;;;;;;/m.0.0......../s1
• InChIKey: IAVXJYOLACVLKL-PAAYPWNVSA-N
• XLogP: 14.85
• TPSA: 399.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.00
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

The IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen (CID 158645036) is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;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 (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

The canonical SMILES for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen is C#Cc1cnc(-c2ccc(S(=O)(=O)NC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc([C@@H](O)CC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc([C@H](C)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCC2C(=O)OC)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

The InChIKey is IAVXJYOLACVLKL-PAAYPWNVSA-N. The full InChI is InChI=1S/C21H22N6O3S2.C19H19N5OS.C18H20N6O2.C18H17N5OS.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;1-3-11-10-20-19(16-8-7-15(26-16)14(25)4-2)22-18(11)21-17-9-13(23-24-17)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;1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12;;;;;;;;/h1,8-11,13H,6-7H2,2-4H3,(H,27,28)(H2,22,23,24,25,26);1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24);1,9-10,12,14H,4-8H2,2H3,(H2,19,20,21,22,23);1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23);8*1H/t;14-;;10-;;;;;;;;/m.0.0......../s1.

What are the key properties of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen?

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen has a molecular weight of 1556.00 g/mol, XLogP of 14.85, 22 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;N-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonyl-2,2-dimethylpropanamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 158645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).