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

C24H22N6OS — CID 15948488

IUPAC3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1
InChIInChI=1S/C24H22N6OS/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28)/t19?,24-/m0/s1
InChIKeyRECMDXUKWJXKQW-WIIYFNMSSA-N
MW442.55 g/mol
LogP3.11
Rot. Bonds3

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

3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 15948488) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID15948488
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1
InChIInChI=1S/C24H22N6OS/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28)/t19?,24-/m0/s1
InChIKeyRECMDXUKWJXKQW-WIIYFNMSSA-N
XLogP3.11
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 15948488) is 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is Cc1cccnc1N1CC2C(=O)N(C)C(N)=N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1.
What is the InChIKey of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is RECMDXUKWJXKQW-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-15-5-4-8-27-21(15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-7-3-6-16(9-17)11-25/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28)/t19?,24-/m0/s1.
What are the key properties of 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 442.55 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7aR)-2-amino-3-methyl-6-(3-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 15948488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).