[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium

C28H27F2N6O2+ — CID 145043484

About [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium

[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium (PubChem CID 145043484) has the molecular formula C28H27F2N6O2+ and a molecular weight of 517.56 g/mol. Its IUPAC name is [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium.

Molecular Properties

• Compound Name: [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium
• PubChem CID: 145043484
• Molecular Formula: C28H27F2N6O2+
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.22
• IUPAC Name: [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium
• SMILES: CCOc1cc(F)c(CNc2ccccc2C(=[NH2+])c2nc3c(c(Nc4ccncc4C)n2)COC3)c(F)c1
• InChI: InChI=1S/C28H26F2N6O2/c1-3-38-17-10-21(29)19(22(30)11-17)13-33-24-7-5-4-6-18(24)26(31)28-35-25-15-37-14-20(25)27(36-28)34-23-8-9-32-12-16(23)2/h4-12,31,33H,3,13-15H2,1-2H3,(H,32,34,35,36)/p+1
• InChIKey: YGTYLLLTWQWCBS-UHFFFAOYSA-O
• XLogP: 3.84
• TPSA: 106.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium?

The IUPAC name of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium (CID 145043484) is [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium.

What is the SMILES notation for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium?

The canonical SMILES for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium is CCOc1cc(F)c(CNc2ccccc2C(=[NH2+])c2nc3c(c(Nc4ccncc4C)n2)COC3)c(F)c1.

What is the InChIKey of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium?

The InChIKey is YGTYLLLTWQWCBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26F2N6O2/c1-3-38-17-10-21(29)19(22(30)11-17)13-33-24-7-5-4-6-18(24)26(31)28-35-25-15-37-14-20(25)27(36-28)34-23-8-9-32-12-16(23)2/h4-12,31,33H,3,13-15H2,1-2H3,(H,32,34,35,36)/p+1.

What are the key properties of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium?

[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium has a molecular weight of 517.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium is sourced from PubChem (CID 145043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).