1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C25H25ClF2N6O2 — CID 148570145

IUPAC1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C25H25ClF2N6O2/c1-2-18(35)13-16-5-3-4-6-20(16)31-23-19(26)15-30-25(33-23)32-21-8-7-17(14-22(21)36-24(27)28)34-11-9-29-10-12-34/h2-8,14-15,24,29H,1,9-13H2,(H2,30,31,32,33)
InChIKeyMWSIOTFXDLZNPI-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.93
Rot. Bonds10

About 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 148570145) has the molecular formula C25H25ClF2N6O2 and a molecular weight of 514.96 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID148570145
Molecular FormulaC25H25ClF2N6O2
Molecular Weight514.96 g/mol
Exact Mass514.17
IUPAC Name1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C25H25ClF2N6O2/c1-2-18(35)13-16-5-3-4-6-20(16)31-23-19(26)15-30-25(33-23)32-21-8-7-17(14-22(21)36-24(27)28)34-11-9-29-10-12-34/h2-8,14-15,24,29H,1,9-13H2,(H2,30,31,32,33)
InChIKeyMWSIOTFXDLZNPI-UHFFFAOYSA-N
XLogP4.93
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Vs-4718
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2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 134691741
Alk-IN-12
CID 56966833
1-[2-[[5-Chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 68165395
Brigatinib Impurity 8
CID 68165414

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 148570145) is 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2OC(F)F)ncc1Cl.
What is the InChIKey of 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is MWSIOTFXDLZNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O2/c1-2-18(35)13-16-5-3-4-6-20(16)31-23-19(26)15-30-25(33-23)32-21-8-7-17(14-22(21)36-24(27)28)34-11-9-29-10-12-34/h2-8,14-15,24,29H,1,9-13H2,(H2,30,31,32,33).
What are the key properties of 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 514.96 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-[2-(difluoromethoxy)-4-piperazin-1-ylanilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 148570145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).