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

C24H19F2N5OS — CID 71455394

IUPAC5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ccc(F)cc3)C[C@]2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C24H19F2N5OS/c1-30-22(32)18-12-31(17-5-3-16(25)4-6-17)13-24(18,29-23(30)28)21-9-8-20(33-21)14-2-7-19(26)15(10-14)11-27/h2-10,18H,12-13H2,1H3,(H2,28,29)/t18-,24-/m0/s1
InChIKeyLWSUSTXYIGVJTM-UUOWRZLLSA-N
MW463.51 g/mol
LogP3.68
Rot. Bonds3

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

5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile (PubChem CID 71455394) has the molecular formula C24H19F2N5OS and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
PubChem CID71455394
Molecular FormulaC24H19F2N5OS
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Name5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ccc(F)cc3)C[C@]2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C24H19F2N5OS/c1-30-22(32)18-12-31(17-5-3-16(25)4-6-17)13-24(18,29-23(30)28)21-9-8-20(33-21)14-2-7-19(26)15(10-14)11-27/h2-10,18H,12-13H2,1H3,(H2,28,29)/t18-,24-/m0/s1
InChIKeyLWSUSTXYIGVJTM-UUOWRZLLSA-N
XLogP3.68
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile (CID 71455394) is 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile is CN1C(=O)[C@@H]2CN(c3ccc(F)cc3)C[C@]2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.
What is the InChIKey of 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile?
The InChIKey is LWSUSTXYIGVJTM-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H19F2N5OS/c1-30-22(32)18-12-31(17-5-3-16(25)4-6-17)13-24(18,29-23(30)28)21-9-8-20(33-21)14-2-7-19(26)15(10-14)11-27/h2-10,18H,12-13H2,1H3,(H2,28,29)/t18-,24-/m0/s1.
What are the key properties of 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile?
5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile has a molecular weight of 463.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 71455394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).