(4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C21H25N5O3S — CID 71207978

IUPAC(4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIInChI=1S/C21H25N5O3S/c1-14(2)30(28,29)16-6-4-15(5-7-16)18-13-23-20-19(24-18)17(12-22-20)21(27)26-10-8-25(3)9-11-26/h4-7,12-14H,8-11H2,1-3H3,(H,22,23)
InChIKeyHABOVKHNOHILAB-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.19
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

(4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71207978) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71207978
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIInChI=1S/C21H25N5O3S/c1-14(2)30(28,29)16-6-4-15(5-7-16)18-13-23-20-19(24-18)17(12-22-20)21(27)26-10-8-25(3)9-11-26/h4-7,12-14H,8-11H2,1-3H3,(H,22,23)
InChIKeyHABOVKHNOHILAB-UHFFFAOYSA-N
XLogP2.19
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71207978) is (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCN(C)CC4)c3n2)cc1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is HABOVKHNOHILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14(2)30(28,29)16-6-4-15(5-7-16)18-13-23-20-19(24-18)17(12-22-20)21(27)26-10-8-25(3)9-11-26/h4-7,12-14H,8-11H2,1-3H3,(H,22,23).
What are the key properties of (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
(4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71207978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).