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

C18H14F2N4O2 — CID 146344809

IUPAC2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1C(=O)c2c(-c3ccco3)nc(N)nc2C1Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F2N4O2/c1-24-12(7-9-4-5-10(19)8-11(9)20)15-14(17(24)25)16(23-18(21)22-15)13-3-2-6-26-13/h2-6,8,12H,7H2,1H3,(H2,21,22,23)
InChIKeyXVCMQDIJNLHFSS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.97
Rot. Bonds3

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

2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146344809) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146344809
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1C(=O)c2c(-c3ccco3)nc(N)nc2C1Cc1ccc(F)cc1F
InChIInChI=1S/C18H14F2N4O2/c1-24-12(7-9-4-5-10(19)8-11(9)20)15-14(17(24)25)16(23-18(21)22-15)13-3-2-6-26-13/h2-6,8,12H,7H2,1H3,(H2,21,22,23)
InChIKeyXVCMQDIJNLHFSS-UHFFFAOYSA-N
XLogP2.97
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 146344809) is 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CN1C(=O)c2c(-c3ccco3)nc(N)nc2C1Cc1ccc(F)cc1F.
What is the InChIKey of 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XVCMQDIJNLHFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-24-12(7-9-4-5-10(19)8-11(9)20)15-14(17(24)25)16(23-18(21)22-15)13-3-2-6-26-13/h2-6,8,12H,7H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 356.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).