6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

C24H21N7OS — CID 90160255

IUPAC6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C2CN(c3ccc(C#N)cn3)C[C@]2(C2=CC(c3cccc(C#N)c3)CS2)N=C1N
InChIInChI=1S/C24H21N7OS/c1-30-22(32)19-12-31(21-6-5-16(10-26)11-28-21)14-24(19,29-23(30)27)20-8-18(13-33-20)17-4-2-3-15(7-17)9-25/h2-8,11,18-19H,12-14H2,1H3,(H2,27,29)/t18?,19?,24-/m0/s1
InChIKeyIRWBOYHEFSDTKV-MORLXBONSA-N
MW455.55 g/mol
LogP2.20
Rot. Bonds3

About 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile (PubChem CID 90160255) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
PubChem CID90160255
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC Name6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C2CN(c3ccc(C#N)cn3)C[C@]2(C2=CC(c3cccc(C#N)c3)CS2)N=C1N
InChIInChI=1S/C24H21N7OS/c1-30-22(32)19-12-31(21-6-5-16(10-26)11-28-21)14-24(19,29-23(30)27)20-8-18(13-33-20)17-4-2-3-15(7-17)9-25/h2-8,11,18-19H,12-14H2,1H3,(H2,27,29)/t18?,19?,24-/m0/s1
InChIKeyIRWBOYHEFSDTKV-MORLXBONSA-N
XLogP2.20
TPSA122.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile
CID 66557875
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71460877
(6S)-2-amino-6-methyl-3-[[2-[(3R)-3-phenylpyrrolidin-1-yl]-4-pyridinyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 89818377
(6S)-2-amino-6-methyl-3-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]-4-pyridinyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 89818383
3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71450028
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71455427
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-[6-(trifluoromethyl)-2-pyridinyl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71457202
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71462547
6-[4-[3-(4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370442
6-[4-[3-(4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370443
2-(2,6-Dimethylphenyl)-3-(4-methylpyridin-2-yl)-1,3-thiazolidin-4-one
CID 513671
6-[2-(4-Cyanophenyl)-4-oxo-thiazolidin-3-yl]pyridine-3-carbonitrile
CID 90681362

Frequently Asked Questions

What is the IUPAC name of 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile (CID 90160255) is 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile is CN1C(=O)C2CN(c3ccc(C#N)cn3)C[C@]2(C2=CC(c3cccc(C#N)c3)CS2)N=C1N.
What is the InChIKey of 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The InChIKey is IRWBOYHEFSDTKV-MORLXBONSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-30-22(32)19-12-31(21-6-5-16(10-26)11-28-21)14-24(19,29-23(30)27)20-8-18(13-33-20)17-4-2-3-15(7-17)9-25/h2-8,11,18-19H,12-14H2,1H3,(H2,27,29)/t18?,19?,24-/m0/s1.
What are the key properties of 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile has a molecular weight of 455.55 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7aR)-2-amino-7a-[3-(3-cyanophenyl)-2,3-dihydrothiophen-5-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90160255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).