2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile

C28H25N7O2 — CID 142894806

IUPAC2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESC=C(C(=O)c1c[nH]c2c(-c3cnc(N)nc3)ncc(OC)c12)N1CCC(=C(C#N)c2ccccc2)CC1
InChIInChI=1S/C28H25N7O2/c1-17(35-10-8-19(9-11-35)21(12-29)18-6-4-3-5-7-18)27(36)22-15-31-26-24(22)23(37-2)16-32-25(26)20-13-33-28(30)34-14-20/h3-7,13-16,31H,1,8-11H2,2H3,(H2,30,33,34)
InChIKeyBDAYYWQHSQEWNM-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.38
Rot. Bonds6

About 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 142894806) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile
PubChem CID142894806
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESC=C(C(=O)c1c[nH]c2c(-c3cnc(N)nc3)ncc(OC)c12)N1CCC(=C(C#N)c2ccccc2)CC1
InChIInChI=1S/C28H25N7O2/c1-17(35-10-8-19(9-11-35)21(12-29)18-6-4-3-5-7-18)27(36)22-15-31-26-24(22)23(37-2)16-32-25(26)20-13-33-28(30)34-14-20/h3-7,13-16,31H,1,8-11H2,2H3,(H2,30,33,34)
InChIKeyBDAYYWQHSQEWNM-UHFFFAOYSA-N
XLogP4.38
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile with MolForge

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Related Compounds

2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
CID 10482863
CID 167407516
CID 167407516
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
CID 5279926
4-[3-[2-[4-[cyano(cyclohexa-1,3,4,5-tetraen-1-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile
CID 142894898
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
CID 5279868
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 155396824
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methoxyphenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
CID 5279874
2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 167118834
1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 164540754
1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane
CID 142160176
4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
CID 71120992

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 142894806) is 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile is C=C(C(=O)c1c[nH]c2c(-c3cnc(N)nc3)ncc(OC)c12)N1CCC(=C(C#N)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile?
The InChIKey is BDAYYWQHSQEWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-17(35-10-8-19(9-11-35)21(12-29)18-6-4-3-5-7-18)27(36)22-15-31-26-24(22)23(37-2)16-32-25(26)20-13-33-28(30)34-14-20/h3-7,13-16,31H,1,8-11H2,2H3,(H2,30,33,34).
What are the key properties of 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile?
2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 491.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 142894806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).