3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide

C25H31N7O3S — CID 10118321

IUPAC3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCN(C)CCCc1cncc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc2N)c1
InChIInChI=1S/C25H31N7O3S/c1-31(2)11-5-6-18-14-20(16-27-15-18)29-25(33)23-24(26)28-17-22(30-23)19-7-9-21(10-8-19)36(34,35)32-12-3-4-13-32/h7-10,14-17H,3-6,11-13H2,1-2H3,(H2,26,28)(H,29,33)
InChIKeyKTJHPRAALPKUGR-UHFFFAOYSA-N
MW509.64 g/mol
LogP2.65
Rot. Bonds9

About 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide

3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide (PubChem CID 10118321) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
PubChem CID10118321
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Name3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCN(C)CCCc1cncc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc2N)c1
InChIInChI=1S/C25H31N7O3S/c1-31(2)11-5-6-18-14-20(16-27-15-18)29-25(33)23-24(26)28-17-22(30-23)19-7-9-21(10-8-19)36(34,35)32-12-3-4-13-32/h7-10,14-17H,3-6,11-13H2,1-2H3,(H2,26,28)(H,29,33)
InChIKeyKTJHPRAALPKUGR-UHFFFAOYSA-N
XLogP2.65
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide (CID 10118321) is 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide is CN(C)CCCc1cncc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc2N)c1.
What is the InChIKey of 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The InChIKey is KTJHPRAALPKUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-31(2)11-5-6-18-14-20(16-27-15-18)29-25(33)23-24(26)28-17-22(30-23)19-7-9-21(10-8-19)36(34,35)32-12-3-4-13-32/h7-10,14-17H,3-6,11-13H2,1-2H3,(H2,26,28)(H,29,33).
What are the key properties of 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-[3-(dimethylamino)propyl]-3-pyridinyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 10118321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).