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

C26H27ClN4O3 — CID 73057463

IUPAC2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(C(=O)NC(C)C)c(Cl)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C26H27ClN4O3/c1-15(2)29-26(32)21-8-6-17(11-22(21)27)23-13-24-25(31-23)28-14-18(30-24)7-5-16-9-19(33-3)12-20(10-16)34-4/h6,8-15H,5,7H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyLHFPCLSKHYLMQD-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.22
Rot. Bonds8

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

2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide (PubChem CID 73057463) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide
PubChem CID73057463
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(C(=O)NC(C)C)c(Cl)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C26H27ClN4O3/c1-15(2)29-26(32)21-8-6-17(11-22(21)27)23-13-24-25(31-23)28-14-18(30-24)7-5-16-9-19(33-3)12-20(10-16)34-4/h6,8-15H,5,7H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyLHFPCLSKHYLMQD-UHFFFAOYSA-N
XLogP5.22
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
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-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide (CID 73057463) is 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide is COc1cc(CCc2cnc3[nH]c(-c4ccc(C(=O)NC(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-propan-2-ylbenzamide?
The InChIKey is LHFPCLSKHYLMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-15(2)29-26(32)21-8-6-17(11-22(21)27)23-13-24-25(31-23)28-14-18(30-24)7-5-16-9-19(33-3)12-20(10-16)34-4/h6,8-15H,5,7H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide?
2-chloro-4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]-N-propan-2-ylbenzamide has a molecular weight of 478.98 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 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-propan-2-ylbenzamide is sourced from PubChem (CID 73057463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).