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

C108H148BrF9N28O4 — CID 167581745

IUPAC1-[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
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCCC2=O)n1.CN1CCCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCN(C3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.Cc1cc(N2CCN(C3CCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/2C28H38F3N7O.C27H36F3N7O.C25H36BrN7O/c1-20-18-22(37-16-14-36(15-17-37)21-6-4-7-21)9-10-24(20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-3-2-8-25(38)39;1-36-12-5-15-37(17-16-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-4-14-38-13-3-2-6-25(38)39;1-19-17-21(36-15-13-35(14-16-36)20-6-7-20)8-9-23(19)33-26-32-18-22(27(28,29)30)25(34-26)31-10-4-12-37-11-3-2-5-24(37)38;1-3-19-17-20(32-15-13-31(2)14-16-32)8-9-22(19)29-25-28-18-21(26)24(30-25)27-10-6-12-33-11-5-4-7-23(33)34/h9-10,18-19,21H,2-8,11-17H2,1H3,(H2,32,33,34,35);9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);8-9,17-18,20H,2-7,10-16H2,1H3,(H2,31,32,33,34);8-9,17-18H,3-7,10-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyHGNCVZVXKHQQAC-UHFFFAOYSA-N
MW2153.45 g/mol
LogP18.87
Rot. Bonds36

About 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

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 (PubChem CID 167581745) has the molecular formula C108H148BrF9N28O4 and a molecular weight of 2153.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167581745
Molecular FormulaC108H148BrF9N28O4
Molecular Weight2153.45 g/mol
Exact Mass2151.13
IUPAC Name1-[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
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCCC2=O)n1.CN1CCCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCN(C3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.Cc1cc(N2CCN(C3CCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/2C28H38F3N7O.C27H36F3N7O.C25H36BrN7O/c1-20-18-22(37-16-14-36(15-17-37)21-6-4-7-21)9-10-24(20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-3-2-8-25(38)39;1-36-12-5-15-37(17-16-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-4-14-38-13-3-2-6-25(38)39;1-19-17-21(36-15-13-35(14-16-36)20-6-7-20)8-9-23(19)33-26-32-18-22(27(28,29)30)25(34-26)31-10-4-12-37-11-3-2-5-24(37)38;1-3-19-17-20(32-15-13-31(2)14-16-32)8-9-22(19)29-25-28-18-21(26)24(30-25)27-10-6-12-33-11-5-4-7-23(33)34/h9-10,18-19,21H,2-8,11-17H2,1H3,(H2,32,33,34,35);9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);8-9,17-18,20H,2-7,10-16H2,1H3,(H2,31,32,33,34);8-9,17-18H,3-7,10-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyHGNCVZVXKHQQAC-UHFFFAOYSA-N
XLogP18.87
TPSA306.52 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.45
LogP ≤ 518.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-[[2-[2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269887
(7aS)-2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 176916785
(7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 176916659
2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one
CID 177204054
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333
4-[3-[[2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283106
4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203937
(1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 176916656
4-[3-[[2-[2-cyclopropyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283010
3-[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]-1,3-oxazinan-2-one
CID 155269908
1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
CID 177204191
6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCCC2=O)n1.CN1CCCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCN(C3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.Cc1cc(N2CCN(C3CCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 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?
The InChIKey is HGNCVZVXKHQQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H38F3N7O.C27H36F3N7O.C25H36BrN7O/c1-20-18-22(37-16-14-36(15-17-37)21-6-4-7-21)9-10-24(20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-3-2-8-25(38)39;1-36-12-5-15-37(17-16-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-4-14-38-13-3-2-6-25(38)39;1-19-17-21(36-15-13-35(14-16-36)20-6-7-20)8-9-23(19)33-26-32-18-22(27(28,29)30)25(34-26)31-10-4-12-37-11-3-2-5-24(37)38;1-3-19-17-20(32-15-13-31(2)14-16-32)8-9-22(19)29-25-28-18-21(26)24(30-25)27-10-6-12-33-11-5-4-7-23(33)34/h9-10,18-19,21H,2-8,11-17H2,1H3,(H2,32,33,34,35);9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);8-9,17-18,20H,2-7,10-16H2,1H3,(H2,31,32,33,34);8-9,17-18H,3-7,10-16H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 2153.45 g/mol, XLogP of 18.87, 36 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167581745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).