4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C27H22F2N4O3 — CID 118394985

IUPAC4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccccc4)c3C2=O)c(OC)c1
InChIInChI=1S/C27H22F2N4O3/c1-35-18-12-11-16(22(13-18)36-2)14-33-15-21-24(27(33)34)26(30-17-7-4-3-5-8-17)32-25(31-21)23-19(28)9-6-10-20(23)29/h3-13H,14-15H2,1-2H3,(H,30,31,32)
InChIKeyVTULNLQDZQHDEW-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.34
Rot. Bonds7

About 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118394985) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118394985
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccccc4)c3C2=O)c(OC)c1
InChIInChI=1S/C27H22F2N4O3/c1-35-18-12-11-16(22(13-18)36-2)14-33-15-21-24(27(33)34)26(30-17-7-4-3-5-8-17)32-25(31-21)23-19(28)9-6-10-20(23)29/h3-13H,14-15H2,1-2H3,(H,30,31,32)
InChIKeyVTULNLQDZQHDEW-UHFFFAOYSA-N
XLogP5.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118394985) is 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccccc4)c3C2=O)c(OC)c1.
What is the InChIKey of 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is VTULNLQDZQHDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-35-18-12-11-16(22(13-18)36-2)14-33-15-21-24(27(33)34)26(30-17-7-4-3-5-8-17)32-25(31-21)23-19(28)9-6-10-20(23)29/h3-13H,14-15H2,1-2H3,(H,30,31,32).
What are the key properties of 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 488.49 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118394985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).