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

C29H26F2N4O4 — CID 122520380

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CNc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
InChIInChI=1S/C29H26F2N4O4/c1-37-19-10-7-17(8-11-19)14-32-27-26-23(33-28(34-27)25-21(30)5-4-6-22(25)31)16-35(29(26)36)15-18-9-12-20(38-2)13-24(18)39-3/h4-13H,14-16H2,1-3H3,(H,32,33,34)
InChIKeyLKCLJADZKJJCBG-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.22
Rot. Bonds9

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 122520380) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID122520380
Molecular FormulaC29H26F2N4O4
Molecular Weight532.55 g/mol
Exact Mass532.19
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CNc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
InChIInChI=1S/C29H26F2N4O4/c1-37-19-10-7-17(8-11-19)14-32-27-26-23(33-28(34-27)25-21(30)5-4-6-22(25)31)16-35(29(26)36)15-18-9-12-20(38-2)13-24(18)39-3/h4-13H,14-16H2,1-3H3,(H,32,33,34)
InChIKeyLKCLJADZKJJCBG-UHFFFAOYSA-N
XLogP5.22
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 122520380) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CNc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is LKCLJADZKJJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-37-19-10-7-17(8-11-19)14-32-27-26-23(33-28(34-27)25-21(30)5-4-6-22(25)31)16-35(29(26)36)15-18-9-12-20(38-2)13-24(18)39-3/h4-13H,14-16H2,1-3H3,(H,32,33,34).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 532.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 122520380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).