5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile

C25H18FN7O2S — CID 15947579

IUPAC5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C25H18FN7O2S/c1-32-23(35)18-12-33(22(34)15-2-4-17(10-28)30-11-15)13-25(18,31-24(32)29)21-7-6-20(36-21)14-3-5-19(26)16(8-14)9-27/h2-8,11,18H,12-13H2,1H3,(H2,29,31)
InChIKeyNYLVPTYPFSQHNF-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.45
Rot. Bonds3

About 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile

5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile (PubChem CID 15947579) has the molecular formula C25H18FN7O2S and a molecular weight of 499.53 g/mol. Its IUPAC name is 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile
PubChem CID15947579
Molecular FormulaC25H18FN7O2S
Molecular Weight499.53 g/mol
Exact Mass499.12
IUPAC Name5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C25H18FN7O2S/c1-32-23(35)18-12-33(22(34)15-2-4-17(10-28)30-11-15)13-25(18,31-24(32)29)21-7-6-20(36-21)14-3-5-19(26)16(8-14)9-27/h2-8,11,18H,12-13H2,1H3,(H2,29,31)
InChIKeyNYLVPTYPFSQHNF-UHFFFAOYSA-N
XLogP2.45
TPSA139.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile (CID 15947579) is 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile is CN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.
What is the InChIKey of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?
The InChIKey is NYLVPTYPFSQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7O2S/c1-32-23(35)18-12-33(22(34)15-2-4-17(10-28)30-11-15)13-25(18,31-24(32)29)21-7-6-20(36-21)14-3-5-19(26)16(8-14)9-27/h2-8,11,18H,12-13H2,1H3,(H2,29,31).
What are the key properties of 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?
5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile has a molecular weight of 499.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-7a-[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 15947579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).