2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline

C22H22ClN5 — CID 58442077

IUPAC2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1CCc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1
InChIInChI=1S/C22H22ClN5/c1-28(2)20-6-4-3-5-16(20)7-8-21-24-11-15(12-25-21)9-17-13-26-22-19(17)10-18(23)14-27-22/h3-6,10-14H,7-9H2,1-2H3,(H,26,27)
InChIKeyMOPAKDQGBUFVBF-UHFFFAOYSA-N
MW391.91 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline

2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline (PubChem CID 58442077) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline
PubChem CID58442077
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1CCc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1
InChIInChI=1S/C22H22ClN5/c1-28(2)20-6-4-3-5-16(20)7-8-21-24-11-15(12-25-21)9-17-13-26-22-19(17)10-18(23)14-27-22/h3-6,10-14H,7-9H2,1-2H3,(H,26,27)
InChIKeyMOPAKDQGBUFVBF-UHFFFAOYSA-N
XLogP4.45
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[[2-[2-(2-methylphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442053
5-chloro-3-[[2-[2-(3-methylphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58258945
5-chloro-3-[[2-(2-pyridin-3-ylethyl)pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442139
5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442231
3-[[2-[2-(2-methoxy-3-pyridinyl)ethyl]pyrimidin-5-yl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259190
4-[4-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]phenyl]morpholine
CID 58442252
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 54589335
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58338437
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine
CID 68818851
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine
CID 67201463
[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]-pyridin-3-ylmethanamine
CID 66971152
3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 58259158

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline?
The IUPAC name of 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline (CID 58442077) is 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline is CN(C)c1ccccc1CCc1ncc(Cc2c[nH]c3ncc(Cl)cc23)cn1.
What is the InChIKey of 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline?
The InChIKey is MOPAKDQGBUFVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c1-28(2)20-6-4-3-5-16(20)7-8-21-24-11-15(12-25-21)9-17-13-26-22-19(17)10-18(23)14-27-22/h3-6,10-14H,7-9H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline?
2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline has a molecular weight of 391.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 58442077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).