5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

C21H19ClN4O — CID 58442231

IUPAC5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1
InChIInChI=1S/C21H19ClN4O/c1-27-18-5-2-14(3-6-18)4-7-20-23-10-15(11-24-20)8-16-12-25-21-19(16)9-17(22)13-26-21/h2-3,5-6,9-13H,4,7-8H2,1H3,(H,25,26)
InChIKeyNSZMJBHLPWTHIP-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.39
Rot. Bonds6

About 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58442231) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58442231
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1
InChIInChI=1S/C21H19ClN4O/c1-27-18-5-2-14(3-6-18)4-7-20-23-10-15(11-24-20)8-16-12-25-21-19(16)9-17(22)13-26-21/h2-3,5-6,9-13H,4,7-8H2,1H3,(H,25,26)
InChIKeyNSZMJBHLPWTHIP-UHFFFAOYSA-N
XLogP4.39
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

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-(2-methylphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442053
5-chloro-3-[[2-(2-pyridin-3-ylethyl)pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442139
4-[4-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]phenyl]morpholine
CID 58442252
2-[2-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-yl]ethyl]-N,N-dimethylaniline
CID 58442077
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58338437
5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442210
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 54589335
3-[[2-[2-(2-methoxy-3-pyridinyl)ethyl]pyrimidin-5-yl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259190
5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442130
3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 58259158
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine
CID 67201463

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58442231) is 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(CCc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.
What is the InChIKey of 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NSZMJBHLPWTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-27-18-5-2-14(3-6-18)4-7-20-23-10-15(11-24-20)8-16-12-25-21-19(16)9-17(22)13-26-21/h2-3,5-6,9-13H,4,7-8H2,1H3,(H,25,26).
What are the key properties of 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 378.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).