2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate

C20H21N6O4S2+ — CID 123870543

About 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate

2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate (PubChem CID 123870543) has the molecular formula C20H21N6O4S2+ and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
• PubChem CID: 123870543
• Molecular Formula: C20H21N6O4S2+
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate
• SMILES: CC(=O)OCCc1cnc(-c2ccc(S(=O)(=O)[N+]3=CC3)s2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C20H21N6O4S2/c1-12(27)30-9-6-14-11-21-20(16-4-5-18(31-16)32(28,29)26-7-8-26)23-19(14)22-17-10-15(24-25-17)13-2-3-13/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3,(H2,21,22,23,24,25)/q+1
• InChIKey: IOHAAVOUYLKFLY-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 129.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

The IUPAC name of 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate (CID 123870543) is 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate.

What is the SMILES notation for 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

The canonical SMILES for 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate is CC(=O)OCCc1cnc(-c2ccc(S(=O)(=O)[N+]3=CC3)s2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

The InChIKey is IOHAAVOUYLKFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N6O4S2/c1-12(27)30-9-6-14-11-21-20(16-4-5-18(31-16)32(28,29)26-7-8-26)23-19(14)22-17-10-15(24-25-17)13-2-3-13/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3,(H2,21,22,23,24,25)/q+1.

What are the key properties of 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate?

2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate has a molecular weight of 473.56 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2H-azirin-1-ium-1-ylsulfonyl)thiophen-2-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]ethyl acetate is sourced from PubChem (CID 123870543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).