5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile

C26H19FN6O2S — CID 15947676

IUPAC5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile
SMILESCN1C(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)C[C@]2(c2ccc(-c3cc(C#N)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C26H19FN6O2S/c1-32-24(35)20-13-33(23(34)17-3-2-4-19(27)10-17)14-26(20,31-25(32)30)22-6-5-21(36-22)18-8-15(11-28)7-16(9-18)12-29/h2-10,20H,13-14H2,1H3,(H2,30,31)/t20-,26-/m0/s1
InChIKeyPXTKUYCPJKILIM-FNZWTVRRSA-N
MW498.54 g/mol
LogP3.05
Rot. Bonds3

About 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile

5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 15947676) has the molecular formula C26H19FN6O2S and a molecular weight of 498.54 g/mol. Its IUPAC name is 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile
PubChem CID15947676
Molecular FormulaC26H19FN6O2S
Molecular Weight498.54 g/mol
Exact Mass498.13
IUPAC Name5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile
SMILESCN1C(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)C[C@]2(c2ccc(-c3cc(C#N)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C26H19FN6O2S/c1-32-24(35)20-13-33(23(34)17-3-2-4-19(27)10-17)14-26(20,31-25(32)30)22-6-5-21(36-22)18-8-15(11-28)7-16(9-18)12-29/h2-10,20H,13-14H2,1H3,(H2,30,31)/t20-,26-/m0/s1
InChIKeyPXTKUYCPJKILIM-FNZWTVRRSA-N
XLogP3.05
TPSA126.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile (CID 15947676) is 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile is CN1C(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)C[C@]2(c2ccc(-c3cc(C#N)cc(C#N)c3)s2)N=C1N.
What is the InChIKey of 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is PXTKUYCPJKILIM-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H19FN6O2S/c1-32-24(35)20-13-33(23(34)17-3-2-4-19(27)10-17)14-26(20,31-25(32)30)22-6-5-21(36-22)18-8-15(11-28)7-16(9-18)12-29/h2-10,20H,13-14H2,1H3,(H2,30,31)/t20-,26-/m0/s1.
What are the key properties of 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile?
5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 498.54 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 15947676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).