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

C24H19N7OS — CID 66557875

IUPAC2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ncccc3C#N)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
InChIKeyLWVMTILRDSZVMA-CYFREDJKSA-N
MW453.53 g/mol
LogP2.67
Rot. Bonds3

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

2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile (PubChem CID 66557875) has the molecular formula C24H19N7OS and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
PubChem CID66557875
Molecular FormulaC24H19N7OS
Molecular Weight453.53 g/mol
Exact Mass453.14
IUPAC Name2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ncccc3C#N)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
InChIKeyLWVMTILRDSZVMA-CYFREDJKSA-N
XLogP2.67
TPSA122.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile (CID 66557875) is 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-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 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile is CN1C(=O)[C@@H]2CN(c3ncccc3C#N)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The InChIKey is LWVMTILRDSZVMA-CYFREDJKSA-N. The full InChI is InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1.
What are the key properties of 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile has a molecular weight of 453.53 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-2-amino-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66557875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).