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

C25H26FN5O2S — CID 15947581

IUPAC5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C2CN(C(=O)C3CCCCC3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C25H26FN5O2S/c1-30-23(33)18-13-31(22(32)15-5-3-2-4-6-15)14-25(18,29-24(30)28)21-10-9-20(34-21)16-7-8-19(26)17(11-16)12-27/h7-11,15,18H,2-6,13-14H2,1H3,(H2,28,29)
InChIKeyWJLJQSMCVIEPNA-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.45
Rot. Bonds3

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

5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile (PubChem CID 15947581) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[5-[2-amino-6-(cyclohexanecarbonyl)-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-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
PubChem CID15947581
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C2CN(C(=O)C3CCCCC3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C25H26FN5O2S/c1-30-23(33)18-13-31(22(32)15-5-3-2-4-6-15)14-25(18,29-24(30)28)21-10-9-20(34-21)16-7-8-19(26)17(11-16)12-27/h7-11,15,18H,2-6,13-14H2,1H3,(H2,28,29)
InChIKeyWJLJQSMCVIEPNA-UHFFFAOYSA-N
XLogP3.45
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[2-amino-6-(cyclohexanecarbonyl)-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-[2-amino-6-(cyclohexanecarbonyl)-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-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile (CID 15947581) is 5-[5-[2-amino-6-(cyclohexanecarbonyl)-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-[2-amino-6-(cyclohexanecarbonyl)-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-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile is CN1C(=O)C2CN(C(=O)C3CCCCC3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.
What is the InChIKey of 5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile?
The InChIKey is WJLJQSMCVIEPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-30-23(33)18-13-31(22(32)15-5-3-2-4-6-15)14-25(18,29-24(30)28)21-10-9-20(34-21)16-7-8-19(26)17(11-16)12-27/h7-11,15,18H,2-6,13-14H2,1H3,(H2,28,29).
What are the key properties of 5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile?
5-[5-[2-amino-6-(cyclohexanecarbonyl)-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 479.58 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-amino-6-(cyclohexanecarbonyl)-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 15947581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).