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

C21H18F2N4O3 — CID 118347916

IUPAC4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(N)c3C2=O)c(OC)c1
InChIInChI=1S/C21H18F2N4O3/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(24)26-20(25-15)17-13(22)4-3-5-14(17)23/h3-8H,9-10H2,1-2H3,(H2,24,25,26)
InChIKeyHRPBXKCSSBKMFO-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.18
Rot. Bonds5

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

4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347916) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347916
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(N)c3C2=O)c(OC)c1
InChIInChI=1S/C21H18F2N4O3/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(24)26-20(25-15)17-13(22)4-3-5-14(17)23/h3-8H,9-10H2,1-2H3,(H2,24,25,26)
InChIKeyHRPBXKCSSBKMFO-UHFFFAOYSA-N
XLogP3.18
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118347916) is 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(N)c3C2=O)c(OC)c1.
What is the InChIKey of 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is HRPBXKCSSBKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(24)26-20(25-15)17-13(22)4-3-5-14(17)23/h3-8H,9-10H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 412.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).