3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H27N5O2 — CID 58054917

About 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 58054917) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 58054917
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)C1C2C=CC(C2)C1Nc1nc(Cc2cccc(OCc3cccnc3)c2)nc2c1C=CC2
• InChI: InChI=1S/C28H27N5O2/c29-27(34)25-19-9-10-20(14-19)26(25)33-28-22-7-2-8-23(22)31-24(32-28)13-17-4-1-6-21(12-17)35-16-18-5-3-11-30-15-18/h1-7,9-12,15,19-20,25-26H,8,13-14,16H2,(H2,29,34)(H,31,32,33)
• InChIKey: CSIIEZUDHFJICI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 58054917) is 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Cc2cccc(OCc3cccnc3)c2)nc2c1C=CC2.

What is the InChIKey of 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CSIIEZUDHFJICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c29-27(34)25-19-9-10-20(14-19)26(25)33-28-22-7-2-8-23(22)31-24(32-28)13-17-4-1-6-21(12-17)35-16-18-5-3-11-30-15-18/h1-7,9-12,15,19-20,25-26H,8,13-14,16H2,(H2,29,34)(H,31,32,33).

What are the key properties of 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 58054917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).