N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide

C26H30N6O4S — CID 177175503

IUPACN-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)C(C)C)ncn4)CC4CC4C3)cc2)n1
InChIInChI=1S/C26H30N6O4S/c1-4-36-24-14-27-13-21(31-24)17-5-7-20(8-6-17)30-25(33)26(11-18-9-19(18)12-26)22-10-23(29-15-28-22)32-37(34,35)16(2)3/h5-8,10,13-16,18-19H,4,9,11-12H2,1-3H3,(H,30,33)(H,28,29,32)
InChIKeyYYJVXNIJJYYRPC-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.79
Rot. Bonds9

About N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide

N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 177175503) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide
PubChem CID177175503
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC NameN-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)C(C)C)ncn4)CC4CC4C3)cc2)n1
InChIInChI=1S/C26H30N6O4S/c1-4-36-24-14-27-13-21(31-24)17-5-7-20(8-6-17)30-25(33)26(11-18-9-19(18)12-26)22-10-23(29-15-28-22)32-37(34,35)16(2)3/h5-8,10,13-16,18-19H,4,9,11-12H2,1-3H3,(H,30,33)(H,28,29,32)
InChIKeyYYJVXNIJJYYRPC-UHFFFAOYSA-N
XLogP3.79
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide (CID 177175503) is N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)C(C)C)ncn4)CC4CC4C3)cc2)n1.
What is the InChIKey of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YYJVXNIJJYYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-4-36-24-14-27-13-21(31-24)17-5-7-20(8-6-17)30-25(33)26(11-18-9-19(18)12-26)22-10-23(29-15-28-22)32-37(34,35)16(2)3/h5-8,10,13-16,18-19H,4,9,11-12H2,1-3H3,(H,30,33)(H,28,29,32).
What are the key properties of N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide?
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[6-(propan-2-ylsulfonylamino)pyrimidin-4-yl]bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 177175503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).