4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C105H136F12N26O10 — CID 167614371

IUPAC4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCCc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1=O.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C27H36F3N7O2.C27H34F3N7O2.C26H33F3N6O3.C25H33F3N6O3/c1-35-11-13-36(14-12-35)20-6-7-23(21(16-20)19-4-5-19)33-26-32-17-22(27(28,29)30)25(34-26)31-8-2-9-37-10-3-15-39-18-24(37)38;1-35-13-14-37(17-24(35)39)19-8-9-22(20(15-19)18-6-7-18)33-26-32-16-21(27(28,29)30)25(34-26)31-10-4-12-36-11-3-2-5-23(36)38;27-26(28,29)21-16-31-25(33-24(21)30-7-1-8-35-9-2-12-38-17-23(35)36)32-22-6-5-19(15-20(22)18-3-4-18)34-10-13-37-14-11-34;1-2-18-15-19(33-10-13-36-14-11-33)5-6-21(18)31-24-30-16-20(25(26,27)28)23(32-24)29-7-3-8-34-9-4-12-37-17-22(34)35/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,31,32,33,34);8-9,15-16,18H,2-7,10-14,17H2,1H3,(H2,31,32,33,34);5-6,15-16,18H,1-4,7-14,17H2,(H2,30,31,32,33);5-6,15-16H,2-4,7-14,17H2,1H3,(H2,29,30,31,32)
InChIKeyLNHKTWNQKOABHN-UHFFFAOYSA-N
MW2150.39 g/mol
LogP15.82
Rot. Bonds36

About 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 167614371) has the molecular formula C105H136F12N26O10 and a molecular weight of 2150.39 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID167614371
Molecular FormulaC105H136F12N26O10
Molecular Weight2150.39 g/mol
Exact Mass2149.07
IUPAC Name4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCCc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1=O.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C27H36F3N7O2.C27H34F3N7O2.C26H33F3N6O3.C25H33F3N6O3/c1-35-11-13-36(14-12-35)20-6-7-23(21(16-20)19-4-5-19)33-26-32-17-22(27(28,29)30)25(34-26)31-8-2-9-37-10-3-15-39-18-24(37)38;1-35-13-14-37(17-24(35)39)19-8-9-22(20(15-19)18-6-7-18)33-26-32-16-21(27(28,29)30)25(34-26)31-10-4-12-36-11-3-2-5-23(36)38;27-26(28,29)21-16-31-25(33-24(21)30-7-1-8-35-9-2-12-38-17-23(35)36)32-22-6-5-19(15-20(22)18-3-4-18)34-10-13-37-14-11-34;1-2-18-15-19(33-10-13-36-14-11-33)5-6-21(18)31-24-30-16-20(25(26,27)28)23(32-24)29-7-3-8-34-9-4-12-37-17-22(34)35/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,31,32,33,34);8-9,15-16,18H,2-7,10-14,17H2,1H3,(H2,31,32,33,34);5-6,15-16,18H,1-4,7-14,17H2,(H2,30,31,32,33);5-6,15-16H,2-4,7-14,17H2,1H3,(H2,29,30,31,32)
InChIKeyLNHKTWNQKOABHN-UHFFFAOYSA-N
XLogP15.82
TPSA363.26 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002150.39
LogP ≤ 515.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one with MolForge

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Related Compounds

6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 118161690
4-[3-[[2-[2-Cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155269723
4-[3-[[2-[2-Cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155269915
2-[4-(4-Ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 158881860
1-[3-[[5-Bromo-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-ethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 167531693
4-[3-[[5-Cyclopropyl-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 167541340
4-[3-[[5-Chloro-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 167542212
4-[3-[[2-[2-Cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;4-[3-[[2-[2-methyl-4-(1-methylimidazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
CID 167544328
1-[3-[[2-[2-cyclopentyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 167547873
4-[3-[[2-[4-(3-Aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one;4-[3-[[2-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 167552881
4-[3-[[5-Chloro-2-(2-cyclopropyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-propan-2-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 167555489
3-[3-[[5-Bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;3-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-(2-methyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 167579107

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 167614371) is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CCc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1=O.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is LNHKTWNQKOABHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2.C27H34F3N7O2.C26H33F3N6O3.C25H33F3N6O3/c1-35-11-13-36(14-12-35)20-6-7-23(21(16-20)19-4-5-19)33-26-32-17-22(27(28,29)30)25(34-26)31-8-2-9-37-10-3-15-39-18-24(37)38;1-35-13-14-37(17-24(35)39)19-8-9-22(20(15-19)18-6-7-18)33-26-32-16-21(27(28,29)30)25(34-26)31-10-4-12-36-11-3-2-5-23(36)38;27-26(28,29)21-16-31-25(33-24(21)30-7-1-8-35-9-2-12-38-17-23(35)36)32-22-6-5-19(15-20(22)18-3-4-18)34-10-13-37-14-11-34;1-2-18-15-19(33-10-13-36-14-11-33)5-6-21(18)31-24-30-16-20(25(26,27)28)23(32-24)29-7-3-8-34-9-4-12-37-17-22(34)35/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,31,32,33,34);8-9,15-16,18H,2-7,10-14,17H2,1H3,(H2,31,32,33,34);5-6,15-16,18H,1-4,7-14,17H2,(H2,30,31,32,33);5-6,15-16H,2-4,7-14,17H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 2150.39 g/mol, XLogP of 15.82, 36 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-cyclopropyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-one;4-[3-[[2-(2-ethyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 167614371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).