1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C32H39N7O4S — CID 58716646

IUPAC1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCC(N6CCCC6)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C32H39N7O4S/c1-24(40)36-20-22-38(23-21-36)31(41)26-4-8-27(9-5-26)34-32-33-15-12-30(35-32)25-6-10-29(11-7-25)44(42,43)39-18-13-28(14-19-39)37-16-2-3-17-37/h4-12,15,28H,2-3,13-14,16-23H2,1H3,(H,33,34,35)
InChIKeyCCCFDGSURMAFFL-UHFFFAOYSA-N
MW617.78 g/mol
LogP3.44
Rot. Bonds7

About 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 58716646) has the molecular formula C32H39N7O4S and a molecular weight of 617.78 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID58716646
Molecular FormulaC32H39N7O4S
Molecular Weight617.78 g/mol
Exact Mass617.28
IUPAC Name1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCC(N6CCCC6)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C32H39N7O4S/c1-24(40)36-20-22-38(23-21-36)31(41)26-4-8-27(9-5-26)34-32-33-15-12-30(35-32)25-6-10-29(11-7-25)44(42,43)39-18-13-28(14-19-39)37-16-2-3-17-37/h4-12,15,28H,2-3,13-14,16-23H2,1H3,(H,33,34,35)
InChIKeyCCCFDGSURMAFFL-UHFFFAOYSA-N
XLogP3.44
TPSA119.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716750
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142145366
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 142946327
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 58716950
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 58716646) is 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCC(N6CCCC6)CC5)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is CCCFDGSURMAFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4S/c1-24(40)36-20-22-38(23-21-36)31(41)26-4-8-27(9-5-26)34-32-33-15-12-30(35-32)25-6-10-29(11-7-25)44(42,43)39-18-13-28(14-19-39)37-16-2-3-17-37/h4-12,15,28H,2-3,13-14,16-23H2,1H3,(H,33,34,35).
What are the key properties of 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 617.78 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58716646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).