(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H26N4O4 — CID 58087558

IUPAC(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)c2c[nH]c3nccc(Nc4ccc(N5CCOCC5)cc4)c23)c1
InChIInChI=1S/C26H26N4O4/c1-32-20-13-17(14-21(15-20)33-2)25(31)22-16-28-26-24(22)23(7-8-27-26)29-18-3-5-19(6-4-18)30-9-11-34-12-10-30/h3-8,13-16H,9-12H2,1-2H3,(H2,27,28,29)
InChIKeyZSPXUIGSXBWGMI-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.39
Rot. Bonds7

About (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 58087558) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID58087558
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)c2c[nH]c3nccc(Nc4ccc(N5CCOCC5)cc4)c23)c1
InChIInChI=1S/C26H26N4O4/c1-32-20-13-17(14-21(15-20)33-2)25(31)22-16-28-26-24(22)23(7-8-27-26)29-18-3-5-19(6-4-18)30-9-11-34-12-10-30/h3-8,13-16H,9-12H2,1-2H3,(H2,27,28,29)
InChIKeyZSPXUIGSXBWGMI-UHFFFAOYSA-N
XLogP4.39
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
3,5-dimethoxy-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]benzamide
CID 122354917
N-(2-methoxy-5-morpholin-4-ylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-amine
CID 90226323
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
(2,5-dimethoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 23913459
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
4-methoxy-N-[1-(4-morpholin-4-ylphenyl)ethyl]pyridine-2-carboxamide
CID 166208501
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466
3-[4-(4-methoxyphenoxy)pyrimidin-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46386528
N-methyl-4-[8-(4-morpholin-4-ylanilino)-1-oxo-2H-2,7-naphthyridin-4-yl]benzamide
CID 66886982
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
ethane;[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone
CID 142527683

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 58087558) is (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1cc(OC)cc(C(=O)c2c[nH]c3nccc(Nc4ccc(N5CCOCC5)cc4)c23)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is ZSPXUIGSXBWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-32-20-13-17(14-21(15-20)33-2)25(31)22-16-28-26-24(22)23(7-8-27-26)29-18-3-5-19(6-4-18)30-9-11-34-12-10-30/h3-8,13-16H,9-12H2,1-2H3,(H2,27,28,29).
What are the key properties of (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 58087558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).