N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide

C26H28N6O4S — CID 177175415

IUPACN-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4nccc(NS(=O)(=O)C5CC5)n4)CC4CC4C3)cc2)n1
InChIInChI=1S/C26H28N6O4S/c1-2-36-23-15-27-14-21(29-23)16-3-5-17(6-4-16)24(33)31-26(12-18-11-19(18)13-26)25-28-10-9-22(30-25)32-37(34,35)20-7-8-20/h3-6,9-10,14-15,18-20H,2,7-8,11-13H2,1H3,(H,31,33)(H,28,30,32)
InChIKeyHFUTWFLVAASQLR-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.29
Rot. Bonds9

About N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide

N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide (PubChem CID 177175415) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide
PubChem CID177175415
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC NameN-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC3(c4nccc(NS(=O)(=O)C5CC5)n4)CC4CC4C3)cc2)n1
InChIInChI=1S/C26H28N6O4S/c1-2-36-23-15-27-14-21(29-23)16-3-5-17(6-4-16)24(33)31-26(12-18-11-19(18)13-26)25-28-10-9-22(30-25)32-37(34,35)20-7-8-20/h3-6,9-10,14-15,18-20H,2,7-8,11-13H2,1H3,(H,31,33)(H,28,30,32)
InChIKeyHFUTWFLVAASQLR-UHFFFAOYSA-N
XLogP3.29
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
The IUPAC name of N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide (CID 177175415) is N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide.
What is the SMILES notation for N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
The canonical SMILES for N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide is CCOc1cncc(-c2ccc(C(=O)NC3(c4nccc(NS(=O)(=O)C5CC5)n4)CC4CC4C3)cc2)n1.
What is the InChIKey of N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
The InChIKey is HFUTWFLVAASQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-2-36-23-15-27-14-21(29-23)16-3-5-17(6-4-16)24(33)31-26(12-18-11-19(18)13-26)25-28-10-9-22(30-25)32-37(34,35)20-7-8-20/h3-6,9-10,14-15,18-20H,2,7-8,11-13H2,1H3,(H,31,33)(H,28,30,32).
What are the key properties of N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide?
N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide has a molecular weight of 520.62 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-3-bicyclo[3.1.0]hexanyl]-4-(6-ethoxypyrazin-2-yl)benzamide is sourced from PubChem (CID 177175415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).