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

C52H69F6N15O4 — CID 167589816

IUPAC4-[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
SMILESCCc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1
InChIInChI=1S/C28H36F3N7O2.C24H33F3N8O2/c1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39;1-3-17-14-20(34-11-9-33(2)10-12-34)29-16-19(17)31-22-30-15-18(24(25,26)27)21(32-22)28-6-4-7-35-8-5-13-37-23(35)36/h5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35);14-16H,3-13H2,1-2H3,(H2,28,30,31,32)/t20-,21-;/m1./s1
InChIKeyIHEHNWLDIFGQST-MUCZFFFMSA-N
MW1082.21 g/mol
LogP7.65
Rot. Bonds18

About 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

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 (PubChem CID 167589816) has the molecular formula C52H69F6N15O4 and a molecular weight of 1082.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167589816
Molecular FormulaC52H69F6N15O4
Molecular Weight1082.21 g/mol
Exact Mass1081.56
IUPAC Name4-[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
SMILESCCc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1
InChIInChI=1S/C28H36F3N7O2.C24H33F3N8O2/c1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39;1-3-17-14-20(34-11-9-33(2)10-12-34)29-16-19(17)31-22-30-15-18(24(25,26)27)21(32-22)28-6-4-7-35-8-5-13-37-23(35)36/h5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35);14-16H,3-13H2,1-2H3,(H2,28,30,31,32)/t20-,21-;/m1./s1
InChIKeyIHEHNWLDIFGQST-MUCZFFFMSA-N
XLogP7.65
TPSA184.61 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.21
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[3-[[2-[2-Cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269619
4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269642
4-[3-[[2-[2-Cyclopropyl-4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269645
4-[3-[[2-[2-methyl-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
CID 155269660
4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269701
4-[3-[[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269703
3-[3-[[2-[2-cyclopropyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269719
4-[3-[[2-[2-Cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269739
4-[3-[[5-(Difluoromethyl)-2-[2-ethyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269762
4-[3-[[2-[2-Cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyridin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269765
4-[3-[[2-[2-ethyl-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
CID 155269766
4-[3-[[2-(2-Cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(N2CCN(C)CC2)ncc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.CN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C2CC2)c1.
What is the InChIKey of 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?
The InChIKey is IHEHNWLDIFGQST-MUCZFFFMSA-N. The full InChI is InChI=1S/C28H36F3N7O2.C24H33F3N8O2/c1-36-16-21-13-20(36)17-38(21)19-5-6-24(22(14-19)18-3-4-18)34-27-33-15-23(28(29,30)31)26(35-27)32-8-2-9-37-10-12-40-11-7-25(37)39;1-3-17-14-20(34-11-9-33(2)10-12-34)29-16-19(17)31-22-30-15-18(24(25,26)27)21(32-22)28-6-4-7-35-8-5-13-37-23(35)36/h5-6,14-15,18,20-21H,2-4,7-13,16-17H2,1H3,(H2,32,33,34,35);14-16H,3-13H2,1-2H3,(H2,28,30,31,32)/t20-,21-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 1082.21 g/mol, XLogP of 7.65, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167589816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).