4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C26H22FN3O4 — CID 165394262

IUPAC4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N[C@@H](C)c5ccc(F)cc5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C26H22FN3O4/c1-14(15-4-6-19(27)7-5-15)30-26-28-11-18(12-29-26)23-20-10-22(33-3)21(32-2)9-16(20)8-17-13-34-25(31)24(17)23/h4-12,14H,13H2,1-3H3,(H,28,29,30)/t14-/m0/s1
InChIKeyNQAODZOFRZZRLY-AWEZNQCLSA-N
MW459.48 g/mol
LogP5.30
Rot. Bonds6

About 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394262) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394262
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N[C@@H](C)c5ccc(F)cc5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C26H22FN3O4/c1-14(15-4-6-19(27)7-5-15)30-26-28-11-18(12-29-26)23-20-10-22(33-3)21(32-2)9-16(20)8-17-13-34-25(31)24(17)23/h4-12,14H,13H2,1-3H3,(H,28,29,30)/t14-/m0/s1
InChIKeyNQAODZOFRZZRLY-AWEZNQCLSA-N
XLogP5.30
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394262) is 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N[C@@H](C)c5ccc(F)cc5)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is NQAODZOFRZZRLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-14(15-4-6-19(27)7-5-15)30-26-28-11-18(12-29-26)23-20-10-22(33-3)21(32-2)9-16(20)8-17-13-34-25(31)24(17)23/h4-12,14H,13H2,1-3H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 459.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).