2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide

C31H34N6O5S — CID 139503390

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCCOc1cncc(-c2ccc(N(Cc3ccc(OC)cc3)C(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C31H34N6O5S/c1-4-26(27-16-17-33-31(35-27)36-43(39,40)25-14-15-25)30(38)37(20-21-6-12-24(41-3)13-7-21)23-10-8-22(9-11-23)28-18-32-19-29(34-28)42-5-2/h6-13,16-19,25-26H,4-5,14-15,20H2,1-3H3,(H,33,35,36)
InChIKeyDLRVAZWJGBBFAS-UHFFFAOYSA-N
MW602.72 g/mol
LogP4.97
Rot. Bonds13

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 139503390) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID139503390
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCCOc1cncc(-c2ccc(N(Cc3ccc(OC)cc3)C(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C31H34N6O5S/c1-4-26(27-16-17-33-31(35-27)36-43(39,40)25-14-15-25)30(38)37(20-21-6-12-24(41-3)13-7-21)23-10-8-22(9-11-23)28-18-32-19-29(34-28)42-5-2/h6-13,16-19,25-26H,4-5,14-15,20H2,1-3H3,(H,33,35,36)
InChIKeyDLRVAZWJGBBFAS-UHFFFAOYSA-N
XLogP4.97
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide (CID 139503390) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide is CCOc1cncc(-c2ccc(N(Cc3ccc(OC)cc3)C(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is DLRVAZWJGBBFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-4-26(27-16-17-33-31(35-27)36-43(39,40)25-14-15-25)30(38)37(20-21-6-12-24(41-3)13-7-21)23-10-8-22(9-11-23)28-18-32-19-29(34-28)42-5-2/h6-13,16-19,25-26H,4-5,14-15,20H2,1-3H3,(H,33,35,36).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 602.72 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 139503390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).