2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C31H38N6O5S — CID 58716950

IUPAC2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C31H38N6O5S/c1-22(2)33-29(38)21-36-15-17-37(18-16-36)30(39)24-3-7-25(8-4-24)34-31-32-14-11-28(35-31)23-5-9-26(10-6-23)43(40,41)27-12-19-42-20-13-27/h3-11,14,22,27H,12-13,15-21H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyVNRFBKPASRJUKQ-UHFFFAOYSA-N
MW606.75 g/mol
LogP3.12
Rot. Bonds9

About 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 58716950) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID58716950
Molecular FormulaC31H38N6O5S
Molecular Weight606.75 g/mol
Exact Mass606.26
IUPAC Name2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C31H38N6O5S/c1-22(2)33-29(38)21-36-15-17-37(18-16-36)30(39)24-3-7-25(8-4-24)34-31-32-14-11-28(35-31)23-5-9-26(10-6-23)43(40,41)27-12-19-42-20-13-27/h3-11,14,22,27H,12-13,15-21H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyVNRFBKPASRJUKQ-UHFFFAOYSA-N
XLogP3.12
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 58716688
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716750
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142145366
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
2-[4-[4-(methylsulfamoyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18268795
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 58716950) is 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is VNRFBKPASRJUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-22(2)33-29(38)21-36-15-17-37(18-16-36)30(39)24-3-7-25(8-4-24)34-31-32-14-11-28(35-31)23-5-9-26(10-6-23)43(40,41)27-12-19-42-20-13-27/h3-11,14,22,27H,12-13,15-21H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 606.75 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 58716950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).