2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine

C29H36N6O — CID 170062457

IUPAC2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCCN1CCC(n2cc(-c3c[nH]c4ncc(-c5cc(C)c(C6CCCOC6)c(C)c5)nc34)cn2)CC1
InChIInChI=1S/C29H36N6O/c1-4-34-9-7-24(8-10-34)35-17-23(14-32-35)25-15-30-29-28(25)33-26(16-31-29)22-12-19(2)27(20(3)13-22)21-6-5-11-36-18-21/h12-17,21,24H,4-11,18H2,1-3H3,(H,30,31)
InChIKeyWOSHZLFXYPQLHN-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.66
Rot. Bonds5

About 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine

2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 170062457) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID170062457
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCCN1CCC(n2cc(-c3c[nH]c4ncc(-c5cc(C)c(C6CCCOC6)c(C)c5)nc34)cn2)CC1
InChIInChI=1S/C29H36N6O/c1-4-34-9-7-24(8-10-34)35-17-23(14-32-35)25-15-30-29-28(25)33-26(16-31-29)22-12-19(2)27(20(3)13-22)21-6-5-11-36-18-21/h12-17,21,24H,4-11,18H2,1-3H3,(H,30,31)
InChIKeyWOSHZLFXYPQLHN-UHFFFAOYSA-N
XLogP5.66
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 170062457) is 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is CCN1CCC(n2cc(-c3c[nH]c4ncc(-c5cc(C)c(C6CCCOC6)c(C)c5)nc34)cn2)CC1.
What is the InChIKey of 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is WOSHZLFXYPQLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-4-34-9-7-24(8-10-34)35-17-23(14-32-35)25-15-30-29-28(25)33-26(16-31-29)22-12-19(2)27(20(3)13-22)21-6-5-11-36-18-21/h12-17,21,24H,4-11,18H2,1-3H3,(H,30,31).
What are the key properties of 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 484.65 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(oxan-3-yl)phenyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 170062457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).