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

C24H24FN5O3S — CID 58832232

IUPAC5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C2CN(C(=O)C3CCOCC3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H24FN5O3S/c1-29-22(32)18-11-30(21(31)14-4-6-33-7-5-14)13-24(18,28-23(29)27)20-9-17(12-34-20)15-2-3-19(25)16(8-15)10-26/h2-3,8-9,12,14,18H,4-7,11,13H2,1H3,(H2,27,28)/t18?,24-/m0/s1
InChIKeyBZGLIFDASYZGPL-LUTIACGYSA-N
MW481.55 g/mol
LogP2.29
Rot. Bonds3

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

5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 58832232) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID58832232
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C2CN(C(=O)C3CCOCC3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H24FN5O3S/c1-29-22(32)18-11-30(21(31)14-4-6-33-7-5-14)13-24(18,28-23(29)27)20-9-17(12-34-20)15-2-3-19(25)16(8-15)10-26/h2-3,8-9,12,14,18H,4-7,11,13H2,1H3,(H2,27,28)/t18?,24-/m0/s1
InChIKeyBZGLIFDASYZGPL-LUTIACGYSA-N
XLogP2.29
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 58832232) is 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)C2CN(C(=O)C3CCOCC3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is BZGLIFDASYZGPL-LUTIACGYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-29-22(32)18-11-30(21(31)14-4-6-33-7-5-14)13-24(18,28-23(29)27)20-9-17(12-34-20)15-2-3-19(25)16(8-15)10-26/h2-3,8-9,12,14,18H,4-7,11,13H2,1H3,(H2,27,28)/t18?,24-/m0/s1.
What are the key properties of 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 481.55 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(7aR)-2-amino-3-methyl-6-(oxane-4-carbonyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58832232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).