VBMZKLNEQWJJEK-UHFFFAOYSA-N

C₂₁H₂₄N₆O₃S₂ — CID 50943776

About VBMZKLNEQWJJEK-UHFFFAOYSA-N

VBMZKLNEQWJJEK-UHFFFAOYSA-N (PubChem CID 50943776) has the molecular formula C₂₁H₂₄N₆O₃S₂ and a molecular weight of 472.60 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: VBMZKLNEQWJJEK-UHFFFAOYSA-N
• PubChem CID: 50943776
• Molecular Formula: C₂₁H₂₄N₆O₃S₂
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.14
• IUPAC Name: N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1
• InChI: InChI=1S/C21H24N6O3S2/c1-21(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/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26)
• InChIKey: VBMZKLNEQWJJEK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of VBMZKLNEQWJJEK-UHFFFAOYSA-N?

The IUPAC name of VBMZKLNEQWJJEK-UHFFFAOYSA-N (CID 50943776) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(3-hydroxyprop-1-ynyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

What is the SMILES notation for VBMZKLNEQWJJEK-UHFFFAOYSA-N?

The canonical SMILES for VBMZKLNEQWJJEK-UHFFFAOYSA-N is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C#CCO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.

What is the InChIKey of VBMZKLNEQWJJEK-UHFFFAOYSA-N?

The InChIKey is VBMZKLNEQWJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-21(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/h8-9,11-13,27-28H,6-7,10H2,1-3H3,(H2,22,23,24,25,26).

What are the key properties of VBMZKLNEQWJJEK-UHFFFAOYSA-N?

VBMZKLNEQWJJEK-UHFFFAOYSA-N has a molecular weight of 472.60 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for VBMZKLNEQWJJEK-UHFFFAOYSA-N is sourced from PubChem (CID 50943776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50943776 — identifiers, structure, computed properties (public domain)

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