2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide

C24H27FN6O4S — CID 139510038

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)c(F)c2)n1
InChIInChI=1S/C24H27FN6O4S/c1-4-35-21-13-26-12-20(28-21)15-5-8-18(17(25)11-15)29-23(32)22(14(2)3)19-9-10-27-24(30-19)31-36(33,34)16-6-7-16/h5,8-14,16,22H,4,6-7H2,1-3H3,(H,29,32)(H,27,30,31)
InChIKeyMBSJYIJYBILCTM-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.75
Rot. Bonds10

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide (PubChem CID 139510038) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
PubChem CID139510038
Molecular FormulaC24H27FN6O4S
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)c(F)c2)n1
InChIInChI=1S/C24H27FN6O4S/c1-4-35-21-13-26-12-20(28-21)15-5-8-18(17(25)11-15)29-23(32)22(14(2)3)19-9-10-27-24(30-19)31-36(33,34)16-6-7-16/h5,8-14,16,22H,4,6-7H2,1-3H3,(H,29,32)(H,27,30,31)
InChIKeyMBSJYIJYBILCTM-UHFFFAOYSA-N
XLogP3.75
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-2-fluorophenyl]-3-methylbutanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide (CID 139510038) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide is CCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
The InChIKey is MBSJYIJYBILCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-4-35-21-13-26-12-20(28-21)15-5-8-18(17(25)11-15)29-23(32)22(14(2)3)19-9-10-27-24(30-19)31-36(33,34)16-6-7-16/h5,8-14,16,22H,4,6-7H2,1-3H3,(H,29,32)(H,27,30,31).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide has a molecular weight of 514.58 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-3-methylbutanamide is sourced from PubChem (CID 139510038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).