[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate

C24H18N6O3 — CID 135238198

IUPAC[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate
SMILESC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(C)=O)c1
InChIInChI=1S/C24H18N6O3/c1-3-23(32)29-20-7-17(10-26-12-20)18-8-21-22(16-4-5-27-19(6-16)9-25)13-30(14-33-15(2)31)24(21)28-11-18/h3-8,10-13H,1,14H2,2H3,(H,29,32)
InChIKeyPKFAAQRWTVTWHY-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.68
Rot. Bonds6

About [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate

[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate (PubChem CID 135238198) has the molecular formula C24H18N6O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate.

Molecular Properties

Compound Name[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate
PubChem CID135238198
Molecular FormulaC24H18N6O3
Molecular Weight438.45 g/mol
Exact Mass438.14
IUPAC Name[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate
SMILESC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(C)=O)c1
InChIInChI=1S/C24H18N6O3/c1-3-23(32)29-20-7-17(10-26-12-20)18-8-21-22(16-4-5-27-19(6-16)9-25)13-30(14-33-15(2)31)24(21)28-11-18/h3-8,10-13H,1,14H2,2H3,(H,29,32)
InChIKeyPKFAAQRWTVTWHY-UHFFFAOYSA-N
XLogP3.68
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 135237789
[3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135237686
[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 135238553
[3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 135237943
ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
CID 135238121
tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
CID 135237838
[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
CID 135238231
[3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135237722
[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135238049
[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135237983
[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135238463
[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135237988

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate?
The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate (CID 135238198) is [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate.
What is the SMILES notation for [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate?
The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate is C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(C)=O)c1.
What is the InChIKey of [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate?
The InChIKey is PKFAAQRWTVTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O3/c1-3-23(32)29-20-7-17(10-26-12-20)18-8-21-22(16-4-5-27-19(6-16)9-25)13-30(14-33-15(2)31)24(21)28-11-18/h3-8,10-13H,1,14H2,2H3,(H,29,32).
What are the key properties of [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate?
[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate has a molecular weight of 438.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate is sourced from PubChem (CID 135238198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).