2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H16N6O — CID 118708947

IUPAC2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N3CCCC3)c12
InChIInChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23)
InChIKeyYJUYKLYWYFTFQN-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.49
Rot. Bonds3

About 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 118708947) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID118708947
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N3CCCC3)c12
InChIInChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23)
InChIKeyYJUYKLYWYFTFQN-UHFFFAOYSA-N
XLogP2.49
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diamino-6-(3-Formylphenyl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 118708722
3-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 162642900
4-pyrrolidin-1-yl-9H-pyrimido[4,5-b]indole-6-carboxamide
CID 9856952
2-amino-4-piperidin-1-yl-9H-pyrimido[4,5-b]indole-6-carboxamide
CID 9857855
2-methyl-4-piperidin-1-yl-9H-pyrimido[4,5-b]indole-6-carboxamide
CID 9944486
4-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137632102
3-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137648275
2-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137650911
3-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde
CID 78341182
3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
CID 86580346
3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
CID 86580353
4-[[7-(4-Formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 59705173

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 118708947) is 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N3CCCC3)c12.
What is the InChIKey of 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YJUYKLYWYFTFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23).
What are the key properties of 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 332.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-formylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118708947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).