7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C29H34F2N8O2 — CID 164568688

IUPAC7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCc1cnc(Nc2ccc(N3CCC(N4CCNCC4)CC3)cc2OC(F)F)nc1Nc1cccc2c1C(=O)NC2
InChIInChI=1S/C29H34F2N8O2/c1-18-16-34-29(37-26(18)35-23-4-2-3-19-17-33-27(40)25(19)23)36-22-6-5-21(15-24(22)41-28(30)31)38-11-7-20(8-12-38)39-13-9-32-10-14-39/h2-6,15-16,20,28,32H,7-14,17H2,1H3,(H,33,40)(H2,34,35,36,37)
InChIKeyLMHPRXMACIRGBY-UHFFFAOYSA-N
MW564.64 g/mol
LogP3.99
Rot. Bonds8

About 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 164568688) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
PubChem CID164568688
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Name7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
SMILESCc1cnc(Nc2ccc(N3CCC(N4CCNCC4)CC3)cc2OC(F)F)nc1Nc1cccc2c1C(=O)NC2
InChIInChI=1S/C29H34F2N8O2/c1-18-16-34-29(37-26(18)35-23-4-2-3-19-17-33-27(40)25(19)23)36-22-6-5-21(15-24(22)41-28(30)31)38-11-7-20(8-12-38)39-13-9-32-10-14-39/h2-6,15-16,20,28,32H,7-14,17H2,1H3,(H,33,40)(H2,34,35,36,37)
InChIKeyLMHPRXMACIRGBY-UHFFFAOYSA-N
XLogP3.99
TPSA106.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-[2-(1-fluoroethoxy)-4-piperazin-1-ylanilino]-5-hydroxypyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568657
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
cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 164568514
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
5-chloro-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 172810197
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
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
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
3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568520
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
3-[[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568406

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 164568688) is 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is Cc1cnc(Nc2ccc(N3CCC(N4CCNCC4)CC3)cc2OC(F)F)nc1Nc1cccc2c1C(=O)NC2.
What is the InChIKey of 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is LMHPRXMACIRGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-18-16-34-29(37-26(18)35-23-4-2-3-19-17-33-27(40)25(19)23)36-22-6-5-21(15-24(22)41-28(30)31)38-11-7-20(8-12-38)39-13-9-32-10-14-39/h2-6,15-16,20,28,32H,7-14,17H2,1H3,(H,33,40)(H2,34,35,36,37).
What are the key properties of 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?
7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 564.64 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164568688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).