7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C28H26F2N4O2 — CID 139421702

IUPAC7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESC=C(F)C=C=C(F)/C=C(\C)C1CCc2c(-c3ccccc3)c(=O)nc(Nc3ccc(OC)nc3C)n21
InChIInChI=1S/C28H26F2N4O2/c1-17(16-21(30)11-10-18(2)29)23-13-14-24-26(20-8-6-5-7-9-20)27(35)33-28(34(23)24)32-22-12-15-25(36-4)31-19(22)3/h5-10,12,15-16,23H,2,13-14H2,1,3-4H3,(H,32,33,35)/b17-16+
InChIKeyNFBNOHRMJYOEOX-WUKNDPDISA-N
MW488.54 g/mol
LogP6.29
Rot. Bonds7

About 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421702) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421702
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESC=C(F)C=C=C(F)/C=C(\C)C1CCc2c(-c3ccccc3)c(=O)nc(Nc3ccc(OC)nc3C)n21
InChIInChI=1S/C28H26F2N4O2/c1-17(16-21(30)11-10-18(2)29)23-13-14-24-26(20-8-6-5-7-9-20)27(35)33-28(34(23)24)32-22-12-15-25(36-4)31-19(22)3/h5-10,12,15-16,23H,2,13-14H2,1,3-4H3,(H,32,33,35)/b17-16+
InChIKeyNFBNOHRMJYOEOX-WUKNDPDISA-N
XLogP6.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421702) is 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is C=C(F)C=C=C(F)/C=C(\C)C1CCc2c(-c3ccccc3)c(=O)nc(Nc3ccc(OC)nc3C)n21.
What is the InChIKey of 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is NFBNOHRMJYOEOX-WUKNDPDISA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-17(16-21(30)11-10-18(2)29)23-13-14-24-26(20-8-6-5-7-9-20)27(35)33-28(34(23)24)32-22-12-15-25(36-4)31-19(22)3/h5-10,12,15-16,23H,2,13-14H2,1,3-4H3,(H,32,33,35)/b17-16+.
What are the key properties of 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 488.54 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-4,7-difluoroocta-2,4,5,7-tetraen-2-yl]-1-[(6-methoxy-2-methyl-3-pyridinyl)amino]-4-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).