(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C27H29FN6O4S — CID 58314975

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)c5ccccc5F)CC4)nc23)C(=O)N1
InChIInChI=1S/C27H29FN6O4S/c28-21-3-1-2-4-22(21)39(37,38)15-16-5-7-19(8-6-16)30-23-13-24(31-20-9-10-20)34-26(32-23)18(14-29-34)11-17-12-25(35)33-27(17)36/h1-4,11,13-14,16,19-20,31H,5-10,12,15H2,(H,30,32)(H,33,35,36)/b17-11+
InChIKeyBHZYLJPLNLPVAI-GZTJUZNOSA-N
MW552.63 g/mol
LogP3.32
Rot. Bonds8

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314975) has the molecular formula C27H29FN6O4S and a molecular weight of 552.63 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314975
Molecular FormulaC27H29FN6O4S
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)c5ccccc5F)CC4)nc23)C(=O)N1
InChIInChI=1S/C27H29FN6O4S/c28-21-3-1-2-4-22(21)39(37,38)15-16-5-7-19(8-6-16)30-23-13-24(31-20-9-10-20)34-26(32-23)18(14-29-34)11-17-12-25(35)33-27(17)36/h1-4,11,13-14,16,19-20,31H,5-10,12,15H2,(H,30,32)(H,33,35,36)/b17-11+
InChIKeyBHZYLJPLNLPVAI-GZTJUZNOSA-N
XLogP3.32
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)sulfonylethyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46974590
N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56945038
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196440
(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196449
(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196475
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196521
(3E)-3-[[7-(cyclopropylamino)-5-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196691
(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196701
(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196708
(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196751
(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196756
(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196774

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314975) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)c5ccccc5F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BHZYLJPLNLPVAI-GZTJUZNOSA-N. The full InChI is InChI=1S/C27H29FN6O4S/c28-21-3-1-2-4-22(21)39(37,38)15-16-5-7-19(8-6-16)30-23-13-24(31-20-9-10-20)34-26(32-23)18(14-29-34)11-17-12-25(35)33-27(17)36/h1-4,11,13-14,16,19-20,31H,5-10,12,15H2,(H,30,32)(H,33,35,36)/b17-11+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 552.63 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).