2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine

C28H37N9 — CID 170062795

IUPAC2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCCc1cc(-c2cnc3[nH]cc(-c4cnn(C5CCN(CC)CC5)c4)c3n2)cnc1N1CCN(C)CC1
InChIInChI=1S/C28H37N9/c1-4-20-14-21(15-31-28(20)36-12-10-34(3)11-13-36)25-18-30-27-26(33-25)24(17-29-27)22-16-32-37(19-22)23-6-8-35(5-2)9-7-23/h14-19,23H,4-13H2,1-3H3,(H,29,30)
InChIKeyXYAAGGCSKKGKNR-UHFFFAOYSA-N
MW499.67 g/mol
LogP3.85
Rot. Bonds6

About 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine

2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 170062795) has the molecular formula C28H37N9 and a molecular weight of 499.67 g/mol. Its IUPAC name is 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID170062795
Molecular FormulaC28H37N9
Molecular Weight499.67 g/mol
Exact Mass499.32
IUPAC Name2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCCc1cc(-c2cnc3[nH]cc(-c4cnn(C5CCN(CC)CC5)c4)c3n2)cnc1N1CCN(C)CC1
InChIInChI=1S/C28H37N9/c1-4-20-14-21(15-31-28(20)36-12-10-34(3)11-13-36)25-18-30-27-26(33-25)24(17-29-27)22-16-32-37(19-22)23-6-8-35(5-2)9-7-23/h14-19,23H,4-13H2,1-3H3,(H,29,30)
InChIKeyXYAAGGCSKKGKNR-UHFFFAOYSA-N
XLogP3.85
TPSA82.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 170062795) is 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is CCc1cc(-c2cnc3[nH]cc(-c4cnn(C5CCN(CC)CC5)c4)c3n2)cnc1N1CCN(C)CC1.
What is the InChIKey of 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is XYAAGGCSKKGKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9/c1-4-20-14-21(15-31-28(20)36-12-10-34(3)11-13-36)25-18-30-27-26(33-25)24(17-29-27)22-16-32-37(19-22)23-6-8-35(5-2)9-7-23/h14-19,23H,4-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 499.67 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 170062795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).