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

C25H21N5O2S — CID 15948019

IUPAC3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C2CN(C(=O)c3ccccc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20?,25-/m0/s1
InChIKeyPOOXGNGZUXTIQE-KUXBLMNESA-N
MW455.54 g/mol
LogP3.04
Rot. Bonds3

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

3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 15948019) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-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-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID15948019
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C2CN(C(=O)c3ccccc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20?,25-/m0/s1
InChIKeyPOOXGNGZUXTIQE-KUXBLMNESA-N
XLogP3.04
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-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-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 15948019) is 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-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-6-benzoyl-3-methyl-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-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C2CN(C(=O)c3ccccc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is POOXGNGZUXTIQE-KUXBLMNESA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20?,25-/m0/s1.
What are the key properties of 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 455.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 15948019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).