(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

C31H37N5O — CID 146274958

IUPAC(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
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc([C@H](O)C5CN(C)C5)cc4)c3c2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C31H37N5O/c1-20-13-24(14-21(2)29(20)36-11-9-34(3)10-12-36)25-15-27-28(17-33-31(27)32-16-25)22-5-7-23(8-6-22)30(37)26-18-35(4)19-26/h5-8,13-17,26,30,37H,9-12,18-19H2,1-4H3,(H,32,33)/t30-/m0/s1
InChIKeyUEWSXAZFHBDTBW-PMERELPUSA-N
MW495.67 g/mol
LogP4.86
Rot. Bonds5

About (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

(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 (PubChem CID 146274958) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146274958
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name(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
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc([C@H](O)C5CN(C)C5)cc4)c3c2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C31H37N5O/c1-20-13-24(14-21(2)29(20)36-11-9-34(3)10-12-36)25-15-27-28(17-33-31(27)32-16-25)22-5-7-23(8-6-22)30(37)26-18-35(4)19-26/h5-8,13-17,26,30,37H,9-12,18-19H2,1-4H3,(H,32,33)/t30-/m0/s1
InChIKeyUEWSXAZFHBDTBW-PMERELPUSA-N
XLogP4.86
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
(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
[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
4-[5-(3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 155777579
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274634
[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 175297834
[3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone
CID 151588716
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
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2cnc3[nH]cc(-c4ccc([C@H](O)C5CN(C)C5)cc4)c3c2)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of (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?
The InChIKey is UEWSXAZFHBDTBW-PMERELPUSA-N. The full InChI is InChI=1S/C31H37N5O/c1-20-13-24(14-21(2)29(20)36-11-9-34(3)10-12-36)25-15-27-28(17-33-31(27)32-16-25)22-5-7-23(8-6-22)30(37)26-18-35(4)19-26/h5-8,13-17,26,30,37H,9-12,18-19H2,1-4H3,(H,32,33)/t30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.67 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146274958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).