3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide

C25H27N7O4S — CID 177175406

IUPAC3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)C5CC5)ncn4)CC4CC4C3)nc2)n1
InChIInChI=1S/C25H27N7O4S/c1-2-36-23-13-26-12-19(30-23)15-3-6-21(27-11-15)31-24(33)25(9-16-7-17(16)10-25)20-8-22(29-14-28-20)32-37(34,35)18-4-5-18/h3,6,8,11-14,16-18H,2,4-5,7,9-10H2,1H3,(H,27,31,33)(H,28,29,32)
InChIKeyAEVNIKHXZKYHQJ-UHFFFAOYSA-N
MW521.60 g/mol
LogP2.94
Rot. Bonds9

About 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide

3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 177175406) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide
PubChem CID177175406
Molecular FormulaC25H27N7O4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Name3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)C5CC5)ncn4)CC4CC4C3)nc2)n1
InChIInChI=1S/C25H27N7O4S/c1-2-36-23-13-26-12-19(30-23)15-3-6-21(27-11-15)31-24(33)25(9-16-7-17(16)10-25)20-8-22(29-14-28-20)32-37(34,35)18-4-5-18/h3,6,8,11-14,16-18H,2,4-5,7,9-10H2,1H3,(H,27,31,33)(H,28,29,32)
InChIKeyAEVNIKHXZKYHQJ-UHFFFAOYSA-N
XLogP2.94
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide (CID 177175406) is 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4cc(NS(=O)(=O)C5CC5)ncn4)CC4CC4C3)nc2)n1.
What is the InChIKey of 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is AEVNIKHXZKYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-2-36-23-13-26-12-19(30-23)15-3-6-21(27-11-15)31-24(33)25(9-16-7-17(16)10-25)20-8-22(29-14-28-20)32-37(34,35)18-4-5-18/h3,6,8,11-14,16-18H,2,4-5,7,9-10H2,1H3,(H,27,31,33)(H,28,29,32).
What are the key properties of 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide?
3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 177175406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).