(7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C19H19F3N6O2 — CID 89037079

IUPAC(7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1nc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIInChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12?,19-/m1/s1
InChIKeyLKDWXLBCDHUZRF-FKWGRNQDSA-N
MW420.40 g/mol
LogP1.33
Rot. Bonds3

About (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

(7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 89037079) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID89037079
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name(7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1nc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIInChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12?,19-/m1/s1
InChIKeyLKDWXLBCDHUZRF-FKWGRNQDSA-N
XLogP1.33
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 89037079) is (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is COc1nc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F.
What is the InChIKey of (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is LKDWXLBCDHUZRF-FKWGRNQDSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12?,19-/m1/s1.
What are the key properties of (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
(7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 420.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-amino-7a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 89037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).