5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile

C27H29N7O — CID 155723018

IUPAC5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile
SMILESC#Cc1cc(C)c(-c2c(C3=CNCC3)c3c(C)ncnc3n2C)c(C)n1.N#CC1CCCN1C=O
InChIInChI=1S/C21H21N5.C6H8N2O/c1-6-16-9-12(2)17(14(4)25-16)20-19(15-7-8-22-10-15)18-13(3)23-11-24-21(18)26(20)5;7-4-6-2-1-3-8(6)5-9/h1,9-11,22H,7-8H2,2-5H3;5-6H,1-3H2
InChIKeySVYZATPYGJSICP-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.40
Rot. Bonds3

About 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile

5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile (PubChem CID 155723018) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile
PubChem CID155723018
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile
SMILESC#Cc1cc(C)c(-c2c(C3=CNCC3)c3c(C)ncnc3n2C)c(C)n1.N#CC1CCCN1C=O
InChIInChI=1S/C21H21N5.C6H8N2O/c1-6-16-9-12(2)17(14(4)25-16)20-19(15-7-8-22-10-15)18-13(3)23-11-24-21(18)26(20)5;7-4-6-2-1-3-8(6)5-9/h1,9-11,22H,7-8H2,2-5H3;5-6H,1-3H2
InChIKeySVYZATPYGJSICP-UHFFFAOYSA-N
XLogP3.40
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile (CID 155723018) is 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile is C#Cc1cc(C)c(-c2c(C3=CNCC3)c3c(C)ncnc3n2C)c(C)n1.N#CC1CCCN1C=O.
What is the InChIKey of 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile?
The InChIKey is SVYZATPYGJSICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5.C6H8N2O/c1-6-16-9-12(2)17(14(4)25-16)20-19(15-7-8-22-10-15)18-13(3)23-11-24-21(18)26(20)5;7-4-6-2-1-3-8(6)5-9/h1,9-11,22H,7-8H2,2-5H3;5-6H,1-3H2.
What are the key properties of 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile?
5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile has a molecular weight of 467.58 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-pyrrol-4-yl)-6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;1-formylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 155723018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).