[3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

C22H23IN4O2 — CID 138666214

About [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

[3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 138666214) has the molecular formula C22H23IN4O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 138666214
• Molecular Formula: C22H23IN4O2
• Molecular Weight: 502.36 g/mol
• Exact Mass: 502.09
• IUPAC Name: [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCC(c2ccc(I)cc2)C1
• InChI: InChI=1S/C22H23IN4O2/c1-13-17(18-19(26-22(2)8-9-22)24-12-25-20(18)29-13)21(28)27-10-7-15(11-27)14-3-5-16(23)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,24,25,26)
• InChIKey: LEXITKUVOYRSHE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.36
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (CID 138666214) is [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCC(c2ccc(I)cc2)C1.

What is the InChIKey of [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is LEXITKUVOYRSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O2/c1-13-17(18-19(26-22(2)8-9-22)24-12-25-20(18)29-13)21(28)27-10-7-15(11-27)14-3-5-16(23)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,24,25,26).

What are the key properties of [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?

[3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 502.36 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-iodophenyl)pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 138666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).