N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

C23H25FN6O4S — CID 139509927

IUPACN-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C23H25FN6O4S/c1-3-18(19-9-10-26-23(29-19)30-35(32,33)15-6-7-15)28-22(31)16-8-5-14(11-17(16)24)20-12-25-13-21(27-20)34-4-2/h5,8-13,15,18H,3-4,6-7H2,1-2H3,(H,28,31)(H,26,29,30)
InChIKeySJQNYIHEDXAVGS-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.26
Rot. Bonds10

About N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (PubChem CID 139509927) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
PubChem CID139509927
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC NameN-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C23H25FN6O4S/c1-3-18(19-9-10-26-23(29-19)30-35(32,33)15-6-7-15)28-22(31)16-8-5-14(11-17(16)24)20-12-25-13-21(27-20)34-4-2/h5,8-13,15,18H,3-4,6-7H2,1-2H3,(H,28,31)(H,26,29,30)
InChIKeySJQNYIHEDXAVGS-UHFFFAOYSA-N
XLogP3.26
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (CID 139509927) is N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1.
What is the InChIKey of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is SJQNYIHEDXAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-3-18(19-9-10-26-23(29-19)30-35(32,33)15-6-7-15)28-22(31)16-8-5-14(11-17(16)24)20-12-25-13-21(27-20)34-4-2/h5,8-13,15,18H,3-4,6-7H2,1-2H3,(H,28,31)(H,26,29,30).
What are the key properties of N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 500.56 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 139509927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).