N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C20H20N6O3S — CID 165415201

IUPACN-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccc1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H20N6O3S/c27-20(23-8-9-30(28,29)16-4-2-1-3-5-16)18-19(25-15-10-21-13-22-11-15)24-12-17(26-18)14-6-7-14/h1-5,10-14H,6-9H2,(H,23,27)(H,24,25)
InChIKeyMULALATUESVSEF-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.09
Rot. Bonds8

About N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 165415201) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID165415201
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccc1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H20N6O3S/c27-20(23-8-9-30(28,29)16-4-2-1-3-5-16)18-19(25-15-10-21-13-22-11-15)24-12-17(26-18)14-6-7-14/h1-5,10-14H,6-9H2,(H,23,27)(H,24,25)
InChIKeyMULALATUESVSEF-UHFFFAOYSA-N
XLogP2.09
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 165415201) is N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is O=C(NCCS(=O)(=O)c1ccccc1)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is MULALATUESVSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c27-20(23-8-9-30(28,29)16-4-2-1-3-5-16)18-19(25-15-10-21-13-22-11-15)24-12-17(26-18)14-6-7-14/h1-5,10-14H,6-9H2,(H,23,27)(H,24,25).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 165415201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).