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

C77H97ClN24O6S6 — CID 158805160

About N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen (PubChem CID 158805160) has the molecular formula C77H97ClN24O6S6 and a molecular weight of 1682.64 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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen
• PubChem CID: 158805160
• Molecular Formula: C77H97ClN24O6S6
• Molecular Weight: 1682.64 g/mol
• Exact Mass: 1680.60
• 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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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(C)C#N)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(S(=O)(=O)CCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(C#N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.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]
• InChI: InChI=1S/C21H22N6O3S2.C20H26N6O3S2.C19H16N6S.C17H15ClN6S.9H2/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;1-3-12-10-21-19(16-7-6-15(26-16)11(2)9-20)23-18(12)22-17-8-14(24-25-17)13-4-5-13;1-9(7-19)13-4-5-14(25-13)17-20-8-11(18)16(22-17)21-15-6-12(23-24-15)10-2-3-10;;;;;;;;;/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);1,6-8,10-11,13H,4-5H2,2H3,(H2,21,22,23,24,25);4-6,8-10H,2-3H2,1H3,(H2,20,21,22,23,24);9*1H
• InChIKey: ITZDRYPDCVQOJS-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 443.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.64
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;N-[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylpropyl]acetamide;molecular hydrogen (CID 158805160) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(2-hydroxyethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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(C)C#N)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(S(=O)(=O)CCCNC(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(C#N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.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].

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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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 ITZDRYPDCVQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2.C20H26N6O3S2.C19H16N6S.C17H15ClN6S.9H2/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;1-3-12-10-21-19(16-7-6-15(26-16)11(2)9-20)23-18(12)22-17-8-14(24-25-17)13-4-5-13;1-9(7-19)13-4-5-14(25-13)17-20-8-11(18)16(22-17)21-15-6-12(23-24-15)10-2-3-10;;;;;;;;;/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);1,6-8,10-11,13H,4-5H2,2H3,(H2,21,22,23,24,25);4-6,8-10H,2-3H2,1H3,(H2,20,21,22,23,24);9*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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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 1682.64 g/mol, XLogP of 17.19, 27 rotatable bonds, 11 hydrogen bond donors, and 28 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-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]propanenitrile;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propanenitrile;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 158805160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).