3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H22FN5O — CID 58054910

About 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 58054910) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 58054910
• Molecular Formula: C22H22FN5O
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.18
• IUPAC Name: 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cc1cc(Cc2nc3c(c(NC4C5C=CC(C5)C4C(N)=O)n2)N=CC3)ccc1F
• InChI: InChI=1S/C22H22FN5O/c1-11-8-12(2-5-15(11)23)9-17-26-16-6-7-25-20(16)22(27-17)28-19-14-4-3-13(10-14)18(19)21(24)29/h2-5,7-8,13-14,18-19H,6,9-10H2,1H3,(H2,24,29)(H,26,27,28)
• InChIKey: CZZYSYAXPFBSTC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 93.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 58054910) is 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cc(Cc2nc3c(c(NC4C5C=CC(C5)C4C(N)=O)n2)N=CC3)ccc1F.

What is the InChIKey of 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CZZYSYAXPFBSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-11-8-12(2-5-15(11)23)9-17-26-16-6-7-25-20(16)22(27-17)28-19-14-4-3-13(10-14)18(19)21(24)29/h2-5,7-8,13-14,18-19H,6,9-10H2,1H3,(H2,24,29)(H,26,27,28).

What are the key properties of 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-fluoro-3-methylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 58054910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).