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

C26H18N8O2S — CID 15947583

IUPAC5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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)c3ccc(C#N)nc3)C[C@]2(c2ccc(-c3cc(C#N)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C26H18N8O2S/c1-33-24(36)20-13-34(23(35)17-2-3-19(11-29)31-12-17)14-26(20,32-25(33)30)22-5-4-21(37-22)18-7-15(9-27)6-16(8-18)10-28/h2-8,12,20H,13-14H2,1H3,(H2,30,32)/t20-,26-/m0/s1
InChIKeyXBXHFQCFDAKROM-FNZWTVRRSA-N
MW506.55 g/mol
LogP2.18
Rot. Bonds3

About 5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 15947583) has the molecular formula C26H18N8O2S and a molecular weight of 506.55 g/mol. Its IUPAC name is 5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile
PubChem CID15947583
Molecular FormulaC26H18N8O2S
Molecular Weight506.55 g/mol
Exact Mass506.13
IUPAC Name5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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)c3ccc(C#N)nc3)C[C@]2(c2ccc(-c3cc(C#N)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C26H18N8O2S/c1-33-24(36)20-13-34(23(35)17-2-3-19(11-29)31-12-17)14-26(20,32-25(33)30)22-5-4-21(37-22)18-7-15(9-27)6-16(8-18)10-28/h2-8,12,20H,13-14H2,1H3,(H2,30,32)/t20-,26-/m0/s1
InChIKeyXBXHFQCFDAKROM-FNZWTVRRSA-N
XLogP2.18
TPSA163.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzene-1,3-dicarbonitrile (CID 15947583) is 5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-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)c3ccc(C#N)nc3)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-(6-cyanopyridine-3-carbonyl)-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 XBXHFQCFDAKROM-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H18N8O2S/c1-33-24(36)20-13-34(23(35)17-2-3-19(11-29)31-12-17)14-26(20,32-25(33)30)22-5-4-21(37-22)18-7-15(9-27)6-16(8-18)10-28/h2-8,12,20H,13-14H2,1H3,(H2,30,32)/t20-,26-/m0/s1.
What are the key properties of 5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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-(6-cyanopyridine-3-carbonyl)-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 506.55 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4aR,7aR)-2-amino-6-(6-cyanopyridine-3-carbonyl)-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 15947583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).