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

C24H28N6O5S — CID 139503436

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(OC)c2)n1
InChIInChI=1S/C24H28N6O5S/c1-5-35-21-14-25-13-18(27-21)15-6-9-17(19(12-15)34-4)28-22(31)24(2,3)20-10-11-26-23(29-20)30-36(32,33)16-7-8-16/h6,9-14,16H,5,7-8H2,1-4H3,(H,28,31)(H,26,29,30)
InChIKeyQRVBLNSQBNSQEL-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.16
Rot. Bonds10

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

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide (PubChem CID 139503436) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide
PubChem CID139503436
Molecular FormulaC24H28N6O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(OC)c2)n1
InChIInChI=1S/C24H28N6O5S/c1-5-35-21-14-25-13-18(27-21)15-6-9-17(19(12-15)34-4)28-22(31)24(2,3)20-10-11-26-23(29-20)30-36(32,33)16-7-8-16/h6,9-14,16H,5,7-8H2,1-4H3,(H,28,31)(H,26,29,30)
InChIKeyQRVBLNSQBNSQEL-UHFFFAOYSA-N
XLogP3.16
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
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)-2-methoxyphenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide (CID 139503436) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide is CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(OC)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide?
The InChIKey is QRVBLNSQBNSQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-5-35-21-14-25-13-18(27-21)15-6-9-17(19(12-15)34-4)28-22(31)24(2,3)20-10-11-26-23(29-20)30-36(32,33)16-7-8-16/h6,9-14,16H,5,7-8H2,1-4H3,(H,28,31)(H,26,29,30).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-methoxyphenyl]-2-methylpropanamide has a molecular weight of 512.59 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 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)-2-methoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 139503436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).