2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C27H27N7 — CID 146274382

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(-c6cnn(C)c6)cc5)c4n3)cc2)CC1
InChIInChI=1S/C27H27N7/c1-32-11-13-34(14-12-32)23-9-7-21(8-10-23)25-17-29-27-26(31-25)24(16-28-27)20-5-3-19(4-6-20)22-15-30-33(2)18-22/h3-10,15-18H,11-14H2,1-2H3,(H,28,29)
InChIKeyHFUYYACUDOXJBJ-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.44
Rot. Bonds4

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 146274382) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID146274382
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(-c6cnn(C)c6)cc5)c4n3)cc2)CC1
InChIInChI=1S/C27H27N7/c1-32-11-13-34(14-12-32)23-9-7-21(8-10-23)25-17-29-27-26(31-25)24(16-28-27)20-5-3-19(4-6-20)22-15-30-33(2)18-22/h3-10,15-18H,11-14H2,1-2H3,(H,28,29)
InChIKeyHFUYYACUDOXJBJ-UHFFFAOYSA-N
XLogP4.44
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 146274382) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(-c6cnn(C)c6)cc5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is HFUYYACUDOXJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-32-11-13-34(14-12-32)23-9-7-21(8-10-23)25-17-29-27-26(31-25)24(16-28-27)20-5-3-19(4-6-20)22-15-30-33(2)18-22/h3-10,15-18H,11-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 449.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 146274382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).