1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide

C25H28N6O4S — CID 139503387

IUPAC1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCCC3)cc2)n1
InChIInChI=1S/C25H28N6O4S/c1-2-35-22-16-26-15-20(29-22)17-5-7-18(8-6-17)28-23(32)25(12-3-4-13-25)21-11-14-27-24(30-21)31-36(33,34)19-9-10-19/h5-8,11,14-16,19H,2-4,9-10,12-13H2,1H3,(H,28,32)(H,27,30,31)
InChIKeyJKLNWJWHGSSYOA-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.69
Rot. Bonds9

About 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide

1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide (PubChem CID 139503387) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide
PubChem CID139503387
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCCC3)cc2)n1
InChIInChI=1S/C25H28N6O4S/c1-2-35-22-16-26-15-20(29-22)17-5-7-18(8-6-17)28-23(32)25(12-3-4-13-25)21-11-14-27-24(30-21)31-36(33,34)19-9-10-19/h5-8,11,14-16,19H,2-4,9-10,12-13H2,1H3,(H,28,32)(H,27,30,31)
InChIKeyJKLNWJWHGSSYOA-UHFFFAOYSA-N
XLogP3.69
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide (CID 139503387) is 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCCC3)cc2)n1.
What is the InChIKey of 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide?
The InChIKey is JKLNWJWHGSSYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-2-35-22-16-26-15-20(29-22)17-5-7-18(8-6-17)28-23(32)25(12-3-4-13-25)21-11-14-27-24(30-21)31-36(33,34)19-9-10-19/h5-8,11,14-16,19H,2-4,9-10,12-13H2,1H3,(H,28,32)(H,27,30,31).
What are the key properties of 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide?
1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 139503387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).