N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

C26H31N5O5S — CID 143330933

IUPACN-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESC/C=C\C=C/c1ccc(S(=O)(=O)NC2C3CN(c4ncc(C(=O)NOC5CCCCO5)cn4)CC32)cc1
InChIInChI=1S/C26H31N5O5S/c1-2-3-4-7-18-9-11-20(12-10-18)37(33,34)30-24-21-16-31(17-22(21)24)26-27-14-19(15-28-26)25(32)29-36-23-8-5-6-13-35-23/h2-4,7,9-12,14-15,21-24,30H,5-6,8,13,16-17H2,1H3,(H,29,32)/b3-2-,7-4-
InChIKeyBVYWCUXYJOSFRO-JXPISWCDSA-N
MW525.63 g/mol
LogP2.67
Rot. Bonds9

About N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (PubChem CID 143330933) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
PubChem CID143330933
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC NameN-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESC/C=C\C=C/c1ccc(S(=O)(=O)NC2C3CN(c4ncc(C(=O)NOC5CCCCO5)cn4)CC32)cc1
InChIInChI=1S/C26H31N5O5S/c1-2-3-4-7-18-9-11-20(12-10-18)37(33,34)30-24-21-16-31(17-22(21)24)26-27-14-19(15-28-26)25(32)29-36-23-8-5-6-13-35-23/h2-4,7,9-12,14-15,21-24,30H,5-6,8,13,16-17H2,1H3,(H,29,32)/b3-2-,7-4-
InChIKeyBVYWCUXYJOSFRO-JXPISWCDSA-N
XLogP2.67
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

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4-(dimethylsulfamoyl)-N-(oxan-2-yloxy)benzamide
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ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
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methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (CID 143330933) is N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is C/C=C\C=C/c1ccc(S(=O)(=O)NC2C3CN(c4ncc(C(=O)NOC5CCCCO5)cn4)CC32)cc1.
What is the InChIKey of N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is BVYWCUXYJOSFRO-JXPISWCDSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-2-3-4-7-18-9-11-20(12-10-18)37(33,34)30-24-21-16-31(17-22(21)24)26-27-14-19(15-28-26)25(32)29-36-23-8-5-6-13-35-23/h2-4,7,9-12,14-15,21-24,30H,5-6,8,13,16-17H2,1H3,(H,29,32)/b3-2-,7-4-.
What are the key properties of N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-2-[6-[[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]sulfonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 143330933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).