2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide

C25H25ClN4O3 — CID 73057464

IUPAC2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(C(=O)N(C)C)c(Cl)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C25H25ClN4O3/c1-30(2)25(31)20-8-6-16(11-21(20)26)22-13-23-24(29-22)27-14-17(28-23)7-5-15-9-18(32-3)12-19(10-15)33-4/h6,8-14H,5,7H2,1-4H3,(H,27,29)
InChIKeyOMCZPXNCRNNWFT-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.78
Rot. Bonds7

About 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide

2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide (PubChem CID 73057464) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide
PubChem CID73057464
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(C(=O)N(C)C)c(Cl)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C25H25ClN4O3/c1-30(2)25(31)20-8-6-16(11-21(20)26)22-13-23-24(29-22)27-14-17(28-23)7-5-15-9-18(32-3)12-19(10-15)33-4/h6,8-14H,5,7H2,1-4H3,(H,27,29)
InChIKeyOMCZPXNCRNNWFT-UHFFFAOYSA-N
XLogP4.78
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide (CID 73057464) is 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide is COc1cc(CCc2cnc3[nH]c(-c4ccc(C(=O)N(C)C)c(Cl)c4)cc3n2)cc(OC)c1.
What is the InChIKey of 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is OMCZPXNCRNNWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-30(2)25(31)20-8-6-16(11-21(20)26)22-13-23-24(29-22)27-14-17(28-23)7-5-15-9-18(32-3)12-19(10-15)33-4/h6,8-14H,5,7H2,1-4H3,(H,27,29).
What are the key properties of 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide?
2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 464.95 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 73057464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).