7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

C27H29F4N7O2 — CID 91580911

IUPAC7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILES[2H]N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c(C)n(CCF)c(O)c45)n3)c(OC)c2)CC1
InChIInChI=1S/C27H29F4N7O2/c1-16-18-4-3-5-21(23(18)25(39)38(16)11-8-28)34-24-19(27(29,30)31)15-33-26(36-24)35-20-7-6-17(14-22(20)40-2)37-12-9-32-10-13-37/h3-7,14-15,32,39H,8-13H2,1-2H3,(H2,33,34,35,36)/i/hD
InChIKeyULOQPVRTGMXCJY-DYCDLGHISA-N
MW560.57 g/mol
LogP5.34
Rot. Bonds8

About 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (PubChem CID 91580911) has the molecular formula C27H29F4N7O2 and a molecular weight of 560.57 g/mol. Its IUPAC name is 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.

Molecular Properties

Compound Name7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
PubChem CID91580911
Molecular FormulaC27H29F4N7O2
Molecular Weight560.57 g/mol
Exact Mass560.24
IUPAC Name7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILES[2H]N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c(C)n(CCF)c(O)c45)n3)c(OC)c2)CC1
InChIInChI=1S/C27H29F4N7O2/c1-16-18-4-3-5-21(23(18)25(39)38(16)11-8-28)34-24-19(27(29,30)31)15-33-26(36-24)35-20-7-6-17(14-22(20)40-2)37-12-9-32-10-13-37/h3-7,14-15,32,39H,8-13H2,1-2H3,(H2,33,34,35,36)/i/hD
InChIKeyULOQPVRTGMXCJY-DYCDLGHISA-N
XLogP5.34
TPSA99.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol with MolForge

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Related Compounds

N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide
CID 91206872
2-bromo-N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]acetamide
CID 91064200
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
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
4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71143441
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464433

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The IUPAC name of 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (CID 91580911) is 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.
What is the SMILES notation for 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The canonical SMILES for 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is [2H]N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c(C)n(CCF)c(O)c45)n3)c(OC)c2)CC1.
What is the InChIKey of 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The InChIKey is ULOQPVRTGMXCJY-DYCDLGHISA-N. The full InChI is InChI=1S/C27H29F4N7O2/c1-16-18-4-3-5-21(23(18)25(39)38(16)11-8-28)34-24-19(27(29,30)31)15-33-26(36-24)35-20-7-6-17(14-22(20)40-2)37-12-9-32-10-13-37/h3-7,14-15,32,39H,8-13H2,1-2H3,(H2,33,34,35,36)/i/hD.
What are the key properties of 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol has a molecular weight of 560.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(4-deuteriopiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is sourced from PubChem (CID 91580911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).