7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C24H26FN7O3 — CID 164568657

IUPAC7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCC(F)Oc1cc(N2CCNCC2)ccc1Nc1ncc(O)c(Nc2cccc3c2C(=O)NC3)n1
InChIInChI=1S/C24H26FN7O3/c1-14(25)35-20-11-16(32-9-7-26-8-10-32)5-6-17(20)30-24-28-13-19(33)22(31-24)29-18-4-2-3-15-12-27-23(34)21(15)18/h2-6,11,13-14,26,33H,7-10,12H2,1H3,(H,27,34)(H2,28,29,30,31)
InChIKeyHDRQXDDRQQAMMA-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.02
Rot. Bonds7

About 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 164568657) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID164568657
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCC(F)Oc1cc(N2CCNCC2)ccc1Nc1ncc(O)c(Nc2cccc3c2C(=O)NC3)n1
InChIInChI=1S/C24H26FN7O3/c1-14(25)35-20-11-16(32-9-7-26-8-10-32)5-6-17(20)30-24-28-13-19(33)22(31-24)29-18-4-2-3-15-12-27-23(34)21(15)18/h2-6,11,13-14,26,33H,7-10,12H2,1H3,(H,27,34)(H2,28,29,30,31)
InChIKeyHDRQXDDRQQAMMA-UHFFFAOYSA-N
XLogP3.02
TPSA123.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568688
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
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
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 59441626
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
7-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-2,3-dihydroisoindol-1-one
CID 118026788
7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 166872922
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
4-imidazo[1,2-a]pyridin-3-yl-5-methoxy-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 68593439

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 164568657) is 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is CC(F)Oc1cc(N2CCNCC2)ccc1Nc1ncc(O)c(Nc2cccc3c2C(=O)NC3)n1.
What is the InChIKey of 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is HDRQXDDRQQAMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-14(25)35-20-11-16(32-9-7-26-8-10-32)5-6-17(20)30-24-28-13-19(33)22(31-24)29-18-4-2-3-15-12-27-23(34)21(15)18/h2-6,11,13-14,26,33H,7-10,12H2,1H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 479.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164568657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).