(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen

C77H92N20O4S4 — CID 157355350

About (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen

(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen (PubChem CID 157355350) has the molecular formula C77H92N20O4S4 and a molecular weight of 1489.99 g/mol. Its IUPAC name is (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen.

Molecular Properties

• Compound Name: (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen
• PubChem CID: 157355350
• Molecular Formula: C77H92N20O4S4
• Molecular Weight: 1489.99 g/mol
• Exact Mass: 1488.65
• IUPAC Name: (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc([C@@H](C)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc([C@H](O)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](O)CCC)s2)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C20H21N5OS.C19H19N5OS.C18H17N5OS.7H2/c1-4-12-10-21-20(16-8-7-15(27-16)18(26)11(2)3)23-19(12)22-17-9-14(24-25-17)13-5-6-13;1-3-5-15(26)16-8-9-17(27-16)20-21-11-12(4-2)19(23-20)22-18-10-14(24-25-18)13-6-7-13;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;1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12;;;;;;;/h1,7-11,13,18,26H,5-6H2,2-3H3,(H2,21,22,23,24,25);2,8-11,13,15,26H,3,5-7H2,1H3,(H2,21,22,23,24,25);1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24);1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23);7*1H/t18-;15-;14-;10-;;;;;;;/m1111......./s1
• InChIKey: BIABKUMWVUUGOC-DKPMDWSTSA-N
• XLogP: 17.86
• TPSA: 346.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.99
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen?

The IUPAC name of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen (CID 157355350) is (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen.

What is the SMILES notation for (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen?

The canonical SMILES for (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen is C#Cc1cnc(-c2ccc([C@@H](C)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc([C@H](O)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](O)CCC)s2)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen?

The InChIKey is BIABKUMWVUUGOC-DKPMDWSTSA-N. The full InChI is InChI=1S/2C20H21N5OS.C19H19N5OS.C18H17N5OS.7H2/c1-4-12-10-21-20(16-8-7-15(27-16)18(26)11(2)3)23-19(12)22-17-9-14(24-25-17)13-5-6-13;1-3-5-15(26)16-8-9-17(27-16)20-21-11-12(4-2)19(23-20)22-18-10-14(24-25-18)13-6-7-13;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;1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12;;;;;;;/h1,7-11,13,18,26H,5-6H2,2-3H3,(H2,21,22,23,24,25);2,8-11,13,15,26H,3,5-7H2,1H3,(H2,21,22,23,24,25);1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24);1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23);7*1H/t18-;15-;14-;10-;;;;;;;/m1111......./s1.

What are the key properties of (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen?

(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen has a molecular weight of 1489.99 g/mol, XLogP of 17.86, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]butan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;(1R)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol;molecular hydrogen is sourced from PubChem (CID 157355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).