3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide

C28H36N6O3S — CID 130228785

IUPAC3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide
SMILESCCN(CC)C1CCN(CCS(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C28H36N6O3S/c1-3-34(4-2)23-14-16-33(17-15-23)18-19-38(36,37)24-12-10-21(11-13-24)25-20-30-27(29)26(32-25)28(35)31-22-8-6-5-7-9-22/h5-13,20,23H,3-4,14-19H2,1-2H3,(H2,29,30)(H,31,35)
InChIKeyPRINWXCZWUYTRO-UHFFFAOYSA-N
MW536.70 g/mol
LogP3.56
Rot. Bonds10

About 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide

3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide (PubChem CID 130228785) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide
PubChem CID130228785
Molecular FormulaC28H36N6O3S
Molecular Weight536.70 g/mol
Exact Mass536.26
IUPAC Name3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide
SMILESCCN(CC)C1CCN(CCS(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C28H36N6O3S/c1-3-34(4-2)23-14-16-33(17-15-23)18-19-38(36,37)24-12-10-21(11-13-24)25-20-30-27(29)26(32-25)28(35)31-22-8-6-5-7-9-22/h5-13,20,23H,3-4,14-19H2,1-2H3,(H2,29,30)(H,31,35)
InChIKeyPRINWXCZWUYTRO-UHFFFAOYSA-N
XLogP3.56
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide (CID 130228785) is 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide is CCN(CC)C1CCN(CCS(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide?
The InChIKey is PRINWXCZWUYTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-3-34(4-2)23-14-16-33(17-15-23)18-19-38(36,37)24-12-10-21(11-13-24)25-20-30-27(29)26(32-25)28(35)31-22-8-6-5-7-9-22/h5-13,20,23H,3-4,14-19H2,1-2H3,(H2,29,30)(H,31,35).
What are the key properties of 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide?
3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 130228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).