[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen

C75H99N23O10S4 — CID 157256148

About [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen

[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen (PubChem CID 157256148) has the molecular formula C75H99N23O10S4 and a molecular weight of 1611.04 g/mol. Its IUPAC name is [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen
• PubChem CID: 157256148
• Molecular Formula: C75H99N23O10S4
• Molecular Weight: 1611.04 g/mol
• Exact Mass: 1609.68
• IUPAC Name: [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(C(O)CCO)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)CCOC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCCC2C(=O)OC)nc1Nc1cc(C2CC2)[nH]n1.CC(=O)Nc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H21N5O3S.C19H22N6O2.C19H19N5O2S.C16H17N7O3S2.10H2/c1-3-13-11-22-21(18-7-6-17(30-18)16(28)8-9-29-12(2)27)24-20(13)23-19-10-15(25-26-19)14-4-5-14;1-3-12-11-20-19(25-9-5-4-6-15(25)18(26)27-2)22-17(12)21-16-10-14(23-24-16)13-7-8-13;1-2-11-10-20-19(16-6-5-15(27-16)14(26)7-8-25)22-18(11)21-17-9-13(23-24-17)12-3-4-12;1-8(24)19-11-7-18-16(12-4-5-14(27-12)28(17,25)26)21-15(11)20-13-6-10(22-23-13)9-2-3-9;;;;;;;;;;/h1,6-7,10-11,14,16,28H,4-5,8-9H2,2H3,(H2,22,23,24,25,26);1,10-11,13,15H,4-9H2,2H3,(H2,20,21,22,23,24);1,5-6,9-10,12,14,25-26H,3-4,7-8H2,(H2,20,21,22,23,24);4-7,9H,2-3H2,1H3,(H,19,24)(H2,17,25,26)(H2,18,20,21,22,23);10*1H
• InChIKey: AWXLKUZVEBPDBT-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 471.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1611.04
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen?

The IUPAC name of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen (CID 157256148) is [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen.

What is the SMILES notation for [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen?

The canonical SMILES for [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen is C#Cc1cnc(-c2ccc(C(O)CCO)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)CCOC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCCC2C(=O)OC)nc1Nc1cc(C2CC2)[nH]n1.CC(=O)Nc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.[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-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen?

The InChIKey is AWXLKUZVEBPDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S.C19H22N6O2.C19H19N5O2S.C16H17N7O3S2.10H2/c1-3-13-11-22-21(18-7-6-17(30-18)16(28)8-9-29-12(2)27)24-20(13)23-19-10-15(25-26-19)14-4-5-14;1-3-12-11-20-19(25-9-5-4-6-15(25)18(26)27-2)22-17(12)21-16-10-14(23-24-16)13-7-8-13;1-2-11-10-20-19(16-6-5-15(27-16)14(26)7-8-25)22-18(11)21-17-9-13(23-24-17)12-3-4-12;1-8(24)19-11-7-18-16(12-4-5-14(27-12)28(17,25)26)21-15(11)20-13-6-10(22-23-13)9-2-3-9;;;;;;;;;;/h1,6-7,10-11,14,16,28H,4-5,8-9H2,2H3,(H2,22,23,24,25,26);1,10-11,13,15H,4-9H2,2H3,(H2,20,21,22,23,24);1,5-6,9-10,12,14,25-26H,3-4,7-8H2,(H2,20,21,22,23,24);4-7,9H,2-3H2,1H3,(H,19,24)(H2,17,25,26)(H2,18,20,21,22,23);10*1H.

What are the key properties of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen?

[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen has a molecular weight of 1611.04 g/mol, XLogP of 13.41, 26 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-hydroxypropyl] acetate;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propane-1,3-diol;N-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(5-sulfamoylthiophen-2-yl)pyrimidin-5-yl]acetamide;methyl 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperidine-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 157256148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).