N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide

C23H25ClN6O4S — CID 139503374

IUPACN-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(Cl)c2)n1
InChIInChI=1S/C23H25ClN6O4S/c1-4-34-20-13-25-12-18(27-20)14-5-8-17(16(24)11-14)28-21(31)23(2,3)19-9-10-26-22(29-19)30-35(32,33)15-6-7-15/h5,8-13,15H,4,6-7H2,1-3H3,(H,28,31)(H,26,29,30)
InChIKeyBVYFQITXAOPRIM-UHFFFAOYSA-N
MW517.01 g/mol
LogP3.81
Rot. Bonds9

About N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide

N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 139503374) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
PubChem CID139503374
Molecular FormulaC23H25ClN6O4S
Molecular Weight517.01 g/mol
Exact Mass516.13
IUPAC NameN-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(Cl)c2)n1
InChIInChI=1S/C23H25ClN6O4S/c1-4-34-20-13-25-12-18(27-20)14-5-8-17(16(24)11-14)28-21(31)23(2,3)19-9-10-26-22(29-19)30-35(32,33)15-6-7-15/h5,8-13,15H,4,6-7H2,1-3H3,(H,28,31)(H,26,29,30)
InChIKeyBVYFQITXAOPRIM-UHFFFAOYSA-N
XLogP3.81
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide (CID 139503374) is N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide is CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(Cl)c2)n1.
What is the InChIKey of N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is BVYFQITXAOPRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4S/c1-4-34-20-13-25-12-18(27-20)14-5-8-17(16(24)11-14)28-21(31)23(2,3)19-9-10-26-22(29-19)30-35(32,33)15-6-7-15/h5,8-13,15H,4,6-7H2,1-3H3,(H,28,31)(H,26,29,30).
What are the key properties of N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide?
N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 517.01 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 139503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).