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

C20H23N5OS — CID 161093014

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

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen (PubChem CID 161093014) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen.

Molecular Properties

• Compound Name: (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen
• PubChem CID: 161093014
• Molecular Formula: C20H23N5OS
• Molecular Weight: 381.51 g/mol
• Exact Mass: 381.16
• IUPAC Name: (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc([C@@H](O)C(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.[H][H]
• InChI: InChI=1S/C20H21N5OS.H2/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;/h1,7-11,13,18,26H,5-6H2,2-3H3,(H2,21,22,23,24,25);1H/t18-;/m0./s1
• InChIKey: UHKUBJYMNPIEJO-FERBBOLQSA-N
• XLogP: 4.47
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen (CID 161093014) is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen.

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

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

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

The InChIKey is UHKUBJYMNPIEJO-FERBBOLQSA-N. The full InChI is InChI=1S/C20H21N5OS.H2/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;/h1,7-11,13,18,26H,5-6H2,2-3H3,(H2,21,22,23,24,25);1H/t18-;/m0./s1.

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

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen has a molecular weight of 381.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-methylpropan-1-ol;molecular hydrogen is sourced from PubChem (CID 161093014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).