N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen

C75H106ClN23O12S7 — CID 158852294

About N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen (PubChem CID 158852294) has the molecular formula C75H106ClN23O12S7 and a molecular weight of 1781.74 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen
• PubChem CID: 158852294
• Molecular Formula: C75H106ClN23O12S7
• Molecular Weight: 1781.74 g/mol
• Exact Mass: 1779.61
• IUPAC Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(/C=C/CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)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].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H26N6O3S2.C21H24N6O3S2.C17H16N6O3S2.C16H14ClN5O3S.13H2/c2*1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10;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;;;;;;;;;;;;;/h4-5,8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23);3-7,13,23H,1-2H2,(H,24,25)(H2,18,19,20,21,22);13*1H/b5-4+
• InChIKey: IZPMPXPUZUMRKU-JRIAKVIUSA-N
• XLogP: 14.66
• TPSA: 536.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.74
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen (CID 158852294) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen.

What is the SMILES notation for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(/C=C/CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(C#CCO)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].[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-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

The InChIKey is IZPMPXPUZUMRKU-JRIAKVIUSA-N. The full InChI is InChI=1S/C21H26N6O3S2.C21H24N6O3S2.C17H16N6O3S2.C16H14ClN5O3S.13H2/c2*1-21(2,3)27-32(29,30)18-9-8-16(31-18)20-22-12-14(5-4-10-28)19(24-20)23-17-11-15(25-26-17)13-6-7-13;18-28(25,26)15-6-5-13(27-15)17-19-9-11(2-1-7-24)16(21-17)20-14-8-12(22-23-14)10-3-4-10;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;;;;;;;;;;;;;/h4-5,8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26);5-6,8-10,24H,3-4,7H2,(H2,18,25,26)(H2,19,20,21,22,23);3-7,13,23H,1-2H2,(H,24,25)(H2,18,19,20,21,22);13*1H/b5-4+;;;;;;;;;;;;;;;;.

What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen has a molecular weight of 1781.74 g/mol, XLogP of 14.66, 25 rotatable bonds, 16 hydrogen bond donors, and 31 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-[(E)-3-hydroxyprop-1-enyl]pyrimidin-2-yl]thiophene-2-sulfonamide;N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen is sourced from PubChem (CID 158852294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).