7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one

C25H21F3N6O — CID 118026788

IUPAC7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cccc(C#Cc3nc(Nc4ccc(N5CCNCC5)cc4)ncc3C(F)(F)F)c21
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)20-15-31-24(32-18-5-7-19(8-6-18)34-12-10-29-11-13-34)33-21(20)9-4-16-2-1-3-17-14-30-23(35)22(16)17/h1-3,5-8,15,29H,10-14H2,(H,30,35)(H,31,32,33)
InChIKeyIDYWXPIYTISJQI-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.29
Rot. Bonds3

About 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one

7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one (PubChem CID 118026788) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one
PubChem CID118026788
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cccc(C#Cc3nc(Nc4ccc(N5CCNCC5)cc4)ncc3C(F)(F)F)c21
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)20-15-31-24(32-18-5-7-19(8-6-18)34-12-10-29-11-13-34)33-21(20)9-4-16-2-1-3-17-14-30-23(35)22(16)17/h1-3,5-8,15,29H,10-14H2,(H,30,35)(H,31,32,33)
InChIKeyIDYWXPIYTISJQI-UHFFFAOYSA-N
XLogP3.29
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 86675721
2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid
CID 69055189
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072
3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531055
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568657
3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 69061379
7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568704
7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568694

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one (CID 118026788) is 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one is O=C1NCc2cccc(C#Cc3nc(Nc4ccc(N5CCNCC5)cc4)ncc3C(F)(F)F)c21.
What is the InChIKey of 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one?
The InChIKey is IDYWXPIYTISJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)20-15-31-24(32-18-5-7-19(8-6-18)34-12-10-29-11-13-34)33-21(20)9-4-16-2-1-3-17-14-30-23(35)22(16)17/h1-3,5-8,15,29H,10-14H2,(H,30,35)(H,31,32,33).
What are the key properties of 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one?
7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one has a molecular weight of 478.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 118026788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).