4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

C100H136Br2F6N28O7 — CID 167607515

IUPAC4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCOCC2=O)n1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCCCC4=O)c(C(F)(F)F)cn3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.O=C1OCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H36BrN7O2.C25H36BrN7O2.C25H32F3N7O2.C24H32F3N7O/c1-32-11-13-33(14-12-32)20-6-7-23(21(16-20)19-4-5-19)30-26-29-17-22(27)25(31-26)28-8-2-9-34-10-3-15-36-18-24(34)35;1-3-19-16-20(32-13-11-31(2)12-14-32)6-7-22(19)29-25-28-17-21(26)24(30-25)27-8-4-9-33-10-5-15-35-18-23(33)34;26-25(27,28)20-16-31-23(33-22(20)30-7-1-10-35-11-2-14-37-24(35)36)32-21-6-5-18(15-19(21)17-3-4-17)34-12-8-29-9-13-34;1-32-11-13-33(14-12-32)18-6-7-21(29-16-18)31-22-15-20(19(17-30-22)24(25,26)27)28-8-4-10-34-9-3-2-5-23(34)35/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,28,29,30,31);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,27,28,29,30);5-6,15-17,29H,1-4,7-14H2,(H2,30,31,32,33);6-7,15-17H,2-5,8-14H2,1H3,(H2,28,29,30,31)
InChIKeyKOUSZPPQSPWBSN-UHFFFAOYSA-N
MW2116.17 g/mol
LogP14.99
Rot. Bonds35

About 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (PubChem CID 167607515) has the molecular formula C100H136Br2F6N28O7 and a molecular weight of 2116.17 g/mol. Its IUPAC name is 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
PubChem CID167607515
Molecular FormulaC100H136Br2F6N28O7
Molecular Weight2116.17 g/mol
Exact Mass2112.94
IUPAC Name4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCOCC2=O)n1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCCCC4=O)c(C(F)(F)F)cn3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.O=C1OCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H36BrN7O2.C25H36BrN7O2.C25H32F3N7O2.C24H32F3N7O/c1-32-11-13-33(14-12-32)20-6-7-23(21(16-20)19-4-5-19)30-26-29-17-22(27)25(31-26)28-8-2-9-34-10-3-15-36-18-24(34)35;1-3-19-16-20(32-13-11-31(2)12-14-32)6-7-22(19)29-25-28-17-21(26)24(30-25)27-8-4-9-33-10-5-15-35-18-23(33)34;26-25(27,28)20-16-31-23(33-22(20)30-7-1-10-35-11-2-14-37-24(35)36)32-21-6-5-18(15-19(21)17-3-4-17)34-12-8-29-9-13-34;1-32-11-13-33(14-12-32)18-6-7-21(29-16-18)31-22-15-20(19(17-30-22)24(25,26)27)28-8-4-10-34-9-3-2-5-23(34)35/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,28,29,30,31);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,27,28,29,30);5-6,15-17,29H,1-4,7-14H2,(H2,30,31,32,33);6-7,15-17H,2-5,8-14H2,1H3,(H2,28,29,30,31)
InChIKeyKOUSZPPQSPWBSN-UHFFFAOYSA-N
XLogP14.99
TPSA343.00 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.17
LogP ≤ 514.99
H-Bond Donors ≤ 59
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-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[3-[[5-Bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-cyclobutylpiperazin-1-yl)-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-cyclopropylpiperazin-1-yl)-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 167581745
4-[3-[[2-[2-cyclopropyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;3-[3-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 167589816
4-[3-[[5-Chloro-2-(2-cyclopropyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one;4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one;1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[(4-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 167590034

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The IUPAC name of 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (CID 167607515) is 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The canonical SMILES for 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCOCC2=O)n1.CN1CCN(c2ccc(Nc3cc(NCCCN4CCCCC4=O)c(C(F)(F)F)cn3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(Br)c(NCCCN4CCCOCC4=O)n3)c(C3CC3)c2)CC1.O=C1OCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The InChIKey is KOUSZPPQSPWBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN7O2.C25H36BrN7O2.C25H32F3N7O2.C24H32F3N7O/c1-32-11-13-33(14-12-32)20-6-7-23(21(16-20)19-4-5-19)30-26-29-17-22(27)25(31-26)28-8-2-9-34-10-3-15-36-18-24(34)35;1-3-19-16-20(32-13-11-31(2)12-14-32)6-7-22(19)29-25-28-17-21(26)24(30-25)27-8-4-9-33-10-5-15-35-18-23(33)34;26-25(27,28)20-16-31-23(33-22(20)30-7-1-10-35-11-2-14-37-24(35)36)32-21-6-5-18(15-19(21)17-3-4-17)34-12-8-29-9-13-34;1-32-11-13-33(14-12-32)18-6-7-21(29-16-18)31-22-15-20(19(17-30-22)24(25,26)27)28-8-4-10-34-9-3-2-5-23(34)35/h6-7,16-17,19H,2-5,8-15,18H2,1H3,(H2,28,29,30,31);6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,27,28,29,30);5-6,15-17,29H,1-4,7-14H2,(H2,30,31,32,33);6-7,15-17H,2-5,8-14H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one has a molecular weight of 2116.17 g/mol, XLogP of 14.99, 35 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-bromo-2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;4-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one;3-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;1-[3-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 167607515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).