4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol

C23H22ClF2N3O3 — CID 145146734

IUPAC4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
SMILESCCc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.CO
InChIInChI=1S/C22H18ClF2N3O2.CH4O/c1-3-12-7-8-13(17(9-12)30-2)10-28-11-16-19(22(28)29)20(23)27-21(26-16)18-14(24)5-4-6-15(18)25;1-2/h4-9H,3,10-11H2,1-2H3;2H,1H3
InChIKeyVUSLSYHDWSNJNN-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.41
Rot. Bonds5

About 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol

4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol (PubChem CID 145146734) has the molecular formula C23H22ClF2N3O3 and a molecular weight of 461.90 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol.

Molecular Properties

Compound Name4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
PubChem CID145146734
Molecular FormulaC23H22ClF2N3O3
Molecular Weight461.90 g/mol
Exact Mass461.13
IUPAC Name4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
SMILESCCc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.CO
InChIInChI=1S/C22H18ClF2N3O2.CH4O/c1-3-12-7-8-13(17(9-12)30-2)10-28-11-16-19(22(28)29)20(23)27-21(26-16)18-14(24)5-4-6-15(18)25;1-2/h4-9H,3,10-11H2,1-2H3;2H,1H3
InChIKeyVUSLSYHDWSNJNN-UHFFFAOYSA-N
XLogP4.41
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?
The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol (CID 145146734) is 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol.
What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?
The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol is CCc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.CO.
What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?
The InChIKey is VUSLSYHDWSNJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O2.CH4O/c1-3-12-7-8-13(17(9-12)30-2)10-28-11-16-19(22(28)29)20(23)27-21(26-16)18-14(24)5-4-6-15(18)25;1-2/h4-9H,3,10-11H2,1-2H3;2H,1H3.
What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?
4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol has a molecular weight of 461.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol is sourced from PubChem (CID 145146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).