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

C22H18FN7OS — CID 71457203

IUPAC3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
InChIKeyPTLJUNIICOHEHE-JTSKRJEESA-N
MW447.50 g/mol
LogP2.33
Rot. Bonds3

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

3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 71457203) has the molecular formula C22H18FN7OS and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID71457203
Molecular FormulaC22H18FN7OS
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
InChIKeyPTLJUNIICOHEHE-JTSKRJEESA-N
XLogP2.33
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-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-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 71457203) is 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-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-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-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-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is PTLJUNIICOHEHE-JTSKRJEESA-N. The full InChI is InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1.
What are the key properties of 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 447.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 71457203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).