2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C22H23N6O2S+ — CID 176918841

About 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 176918841) has the molecular formula C22H23N6O2S+ and a molecular weight of 435.53 g/mol. Its IUPAC name is 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 176918841
• Molecular Formula: C22H23N6O2S+
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.16
• IUPAC Name: 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: Cc1cc(-c2cnco2)ncc1Nc1ncc2c(n1)N(C1CC[S+](C)C1)C(=O)C21CC1
• InChI: InChI=1S/C22H23N6O2S/c1-13-7-16(18-10-23-12-30-18)24-9-17(13)26-21-25-8-15-19(27-21)28(14-3-6-31(2)11-14)20(29)22(15)4-5-22/h7-10,12,14H,3-6,11H2,1-2H3,(H,25,26,27)/q+1
• InChIKey: XQPGHLARNSPYBS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 97.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The IUPAC name of 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 176918841) is 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

What is the SMILES notation for 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The canonical SMILES for 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is Cc1cc(-c2cnco2)ncc1Nc1ncc2c(n1)N(C1CC[S+](C)C1)C(=O)C21CC1.

What is the InChIKey of 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The InChIKey is XQPGHLARNSPYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N6O2S/c1-13-7-16(18-10-23-12-30-18)24-9-17(13)26-21-25-8-15-19(27-21)28(14-3-6-31(2)11-14)20(29)22(15)4-5-22/h7-10,12,14H,3-6,11H2,1-2H3,(H,25,26,27)/q+1.

What are the key properties of 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 435.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[4-methyl-6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]-7'-(1-methylthiolan-1-ium-3-yl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 176918841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).