N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide

C21H22N6O4S — CID 139509974

IUPACN-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NCc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C21H22N6O4S/c1-2-31-19-13-22-12-18(26-19)14-3-5-15(6-4-14)20(28)24-11-16-9-10-23-21(25-16)27-32(29,30)17-7-8-17/h3-6,9-10,12-13,17H,2,7-8,11H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyZADDSEXWXKPBMI-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.17
Rot. Bonds9

About N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide

N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide (PubChem CID 139509974) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide.

Molecular Properties

Compound NameN-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide
PubChem CID139509974
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NCc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C21H22N6O4S/c1-2-31-19-13-22-12-18(26-19)14-3-5-15(6-4-14)20(28)24-11-16-9-10-23-21(25-16)27-32(29,30)17-7-8-17/h3-6,9-10,12-13,17H,2,7-8,11H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyZADDSEXWXKPBMI-UHFFFAOYSA-N
XLogP2.17
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
The IUPAC name of N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide (CID 139509974) is N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide.
What is the SMILES notation for N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
The canonical SMILES for N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide is CCOc1cncc(-c2ccc(C(=O)NCc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1.
What is the InChIKey of N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
The InChIKey is ZADDSEXWXKPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-2-31-19-13-22-12-18(26-19)14-3-5-15(6-4-14)20(28)24-11-16-9-10-23-21(25-16)27-32(29,30)17-7-8-17/h3-6,9-10,12-13,17H,2,7-8,11H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide has a molecular weight of 454.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide is sourced from PubChem (CID 139509974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).