N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen

C79H108N22O11S6 — CID 158132055

About N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen (PubChem CID 158132055) has the molecular formula C79H108N22O11S6 and a molecular weight of 1734.28 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen
• PubChem CID: 158132055
• Molecular Formula: C79H108N22O11S6
• Molecular Weight: 1734.28 g/mol
• Exact Mass: 1732.69
• IUPAC Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(C(O)C(=O)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)CCOC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(S(=O)(=O)CCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H22N6O3S2.C20H26N6O3S2.C20H21N5O2S.C18H15N5O3S.12H2/c1-3-14-12-23-21(25-20(14)24-18-11-16(26-27-18)15-5-6-15)17-7-8-19(31-17)32(29,30)10-4-9-22-13(2)28;1-20(2,3)26-31(28,29)17-7-6-15(30-17)19-21-11-13(8-9-27)18(23-19)22-16-10-14(24-25-16)12-4-5-12;1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13;1-2-9-8-19-17(13-6-5-12(27-13)15(24)18(25)26)21-16(9)20-14-7-11(22-23-14)10-3-4-10;;;;;;;;;;;;/h1,7-8,11-12,15H,4-6,9-10H2,2H3,(H,22,28)(H2,23,24,25,26,27);6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H2,21,22,23,24,25);1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25);1,5-8,10,15,24H,3-4H2,(H,25,26)(H2,19,20,21,22,23);12*1H
• InChIKey: FSWYLJDIDWCSKB-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 482.59 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.28
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

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 N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen?

The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen (CID 158132055) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen.

What is the SMILES notation for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen?

The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen is C#Cc1cnc(-c2ccc(C(O)C(=O)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)CCOC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(S(=O)(=O)CCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[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 N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen?

The InChIKey is FSWYLJDIDWCSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2.C20H26N6O3S2.C20H21N5O2S.C18H15N5O3S.12H2/c1-3-14-12-23-21(25-20(14)24-18-11-16(26-27-18)15-5-6-15)17-7-8-19(31-17)32(29,30)10-4-9-22-13(2)28;1-20(2,3)26-31(28,29)17-7-6-15(30-17)19-21-11-13(8-9-27)18(23-19)22-16-10-14(24-25-16)12-4-5-12;1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13;1-2-9-8-19-17(13-6-5-12(27-13)15(24)18(25)26)21-16(9)20-14-7-11(22-23-14)10-3-4-10;;;;;;;;;;;;/h1,7-8,11-12,15H,4-6,9-10H2,2H3,(H,22,28)(H2,23,24,25,26,27);6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H2,21,22,23,24,25);1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25);1,5-8,10,15,24H,3-4H2,(H,25,26)(H2,19,20,21,22,23);12*1H.

What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen?

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen has a molecular weight of 1734.28 g/mol, XLogP of 15.19, 31 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen is sourced from PubChem (CID 158132055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).