7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C27H22FN3O3 — CID 135437752

IUPAC7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(F)cc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C27H22FN3O3/c1-33-21-11-5-18(6-12-21)23-24-26(29-16-30-27(24)32)31(15-17-3-9-20(28)10-4-17)25(23)19-7-13-22(34-2)14-8-19/h3-14,16H,15H2,1-2H3,(H,29,30,32)
InChIKeyGPVVGRAESYGPAB-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.26
Rot. Bonds6

About 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135437752) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135437752
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(F)cc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C27H22FN3O3/c1-33-21-11-5-18(6-12-21)23-24-26(29-16-30-27(24)32)31(15-17-3-9-20(28)10-4-17)25(23)19-7-13-22(34-2)14-8-19/h3-14,16H,15H2,1-2H3,(H,29,30,32)
InChIKeyGPVVGRAESYGPAB-UHFFFAOYSA-N
XLogP5.26
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135437752) is 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(F)cc3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GPVVGRAESYGPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-33-21-11-5-18(6-12-21)23-24-26(29-16-30-27(24)32)31(15-17-3-9-20(28)10-4-17)25(23)19-7-13-22(34-2)14-8-19/h3-14,16H,15H2,1-2H3,(H,29,30,32).
What are the key properties of 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 455.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135437752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).