(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

C36H44N6O3 — CID 146274895

IUPAC(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(CCO)CC2)CC1
InChIInChI=1S/C36H44N6O3/c1-24-17-28(18-25(2)34(24)41-13-11-40(12-14-41)30-7-9-39(10-8-30)15-16-43)29-19-32-33(21-38-35(32)37-20-29)26-3-5-27(6-4-26)36(45)42-22-31(44)23-42/h3-6,17-21,30-31,43-44H,7-16,22-23H2,1-2H3,(H,37,38)
InChIKeyPWLXCIMNKUOOPL-UHFFFAOYSA-N
MW608.79 g/mol
LogP3.91
Rot. Bonds7

About (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (PubChem CID 146274895) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
PubChem CID146274895
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Name(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(CCO)CC2)CC1
InChIInChI=1S/C36H44N6O3/c1-24-17-28(18-25(2)34(24)41-13-11-40(12-14-41)30-7-9-39(10-8-30)15-16-43)29-19-32-33(21-38-35(32)37-20-29)26-3-5-27(6-4-26)36(45)42-22-31(44)23-42/h3-6,17-21,30-31,43-44H,7-16,22-23H2,1-2H3,(H,37,38)
InChIKeyPWLXCIMNKUOOPL-UHFFFAOYSA-N
XLogP3.91
TPSA99.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274834
5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 146274682
[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 146274822
(3-hydroxyazetidin-1-yl)-[4-[1-[3-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 155777190
3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
CID 167220515
(R)-[4-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylazetidin-3-yl)methanol
CID 146274958
4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 146274720
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274926
[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 170176545
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (CID 146274895) is (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(CCO)CC2)CC1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
The InChIKey is PWLXCIMNKUOOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-24-17-28(18-25(2)34(24)41-13-11-40(12-14-41)30-7-9-39(10-8-30)15-16-43)29-19-32-33(21-38-35(32)37-20-29)26-3-5-27(6-4-26)36(45)42-22-31(44)23-42/h3-6,17-21,30-31,43-44H,7-16,22-23H2,1-2H3,(H,37,38).
What are the key properties of (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?
(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone has a molecular weight of 608.79 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 146274895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).