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

C105H144BrF9N28O4 — CID 167531693

IUPAC1-[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
SMILESCC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCCC2=O)n1.CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C28H38F3N7O.C27H36F3N7O.C26H38BrN7O.C24H32F3N7O/c1-2-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-4-3-6-25(38)39;1-35-13-15-36(16-14-35)20-8-9-23(21(17-20)19-6-7-19)33-26-32-18-22(27(28,29)30)25(34-26)31-10-4-12-37-11-3-2-5-24(37)38;1-19(2)21-17-20(33-15-13-32(3)14-16-33)8-9-23(21)30-26-29-18-22(27)25(31-26)28-10-6-12-34-11-5-4-7-24(34)35;1-17-15-18(33-13-9-28-10-14-33)6-7-20(17)31-23-30-16-19(24(25,26)27)22(32-23)29-8-4-12-34-11-3-2-5-21(34)35/h9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);8-9,17-19H,2-7,10-16H2,1H3,(H2,31,32,33,34);8-9,17-19H,4-7,10-16H2,1-3H3,(H2,28,29,30,31);6-7,15-16,28H,2-5,8-14H2,1H3,(H2,29,30,31,32)
InChIKeyABDAXTWACAPICO-UHFFFAOYSA-N
MW2113.38 g/mol
LogP18.20
Rot. Bonds36

About 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

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 (PubChem CID 167531693) has the molecular formula C105H144BrF9N28O4 and a molecular weight of 2113.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167531693
Molecular FormulaC105H144BrF9N28O4
Molecular Weight2113.38 g/mol
Exact Mass2111.10
IUPAC Name1-[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
SMILESCC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCCC2=O)n1.CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
InChIInChI=1S/C28H38F3N7O.C27H36F3N7O.C26H38BrN7O.C24H32F3N7O/c1-2-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-4-3-6-25(38)39;1-35-13-15-36(16-14-35)20-8-9-23(21(17-20)19-6-7-19)33-26-32-18-22(27(28,29)30)25(34-26)31-10-4-12-37-11-3-2-5-24(37)38;1-19(2)21-17-20(33-15-13-32(3)14-16-33)8-9-23(21)30-26-29-18-22(27)25(31-26)28-10-6-12-34-11-5-4-7-24(34)35;1-17-15-18(33-13-9-28-10-14-33)6-7-20(17)31-23-30-16-19(24(25,26)27)22(32-23)29-8-4-12-34-11-3-2-5-21(34)35/h9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);8-9,17-19H,2-7,10-16H2,1H3,(H2,31,32,33,34);8-9,17-19H,4-7,10-16H2,1-3H3,(H2,28,29,30,31);6-7,15-16,28H,2-5,8-14H2,1H3,(H2,29,30,31,32)
InChIKeyABDAXTWACAPICO-UHFFFAOYSA-N
XLogP18.20
TPSA315.31 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002113.38
LogP ≤ 518.20
H-Bond Donors ≤ 59
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-[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 with MolForge

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Related Compounds

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 70954723
2-[1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 70954797
N-(4-fluorophenyl)-4-[2-[(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]piperidine-1-carboxamide
CID 70954900
2-[1-(2-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 70954903
2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 70954905
6-[3-Methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 89113838
2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 89133667
6-[3-Methyl-5-(1-methylpiperidin-3-yl)pyridin-2-yl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 90210739
6-[[2-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-3,4-dihydro-1H-quinolin-2-one
CID 132184628
6-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-8-[6-[[4-anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 132184722
6-[[2-(N-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-8-[6-[[4-(N-methylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 132184733
6-[[2-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 138563706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(Br)c(NCCCN2CCCCC2=O)n1.CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C3CC3)c2)CC1.Cc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.
What is the InChIKey of 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?
The InChIKey is ABDAXTWACAPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O.C27H36F3N7O.C26H38BrN7O.C24H32F3N7O/c1-2-36-14-16-37(17-15-36)21-9-10-24(22(18-21)20-7-8-20)34-27-33-19-23(28(29,30)31)26(35-27)32-11-5-13-38-12-4-3-6-25(38)39;1-35-13-15-36(16-14-35)20-8-9-23(21(17-20)19-6-7-19)33-26-32-18-22(27(28,29)30)25(34-26)31-10-4-12-37-11-3-2-5-24(37)38;1-19(2)21-17-20(33-15-13-32(3)14-16-33)8-9-23(21)30-26-29-18-22(27)25(31-26)28-10-6-12-34-11-5-4-7-24(34)35;1-17-15-18(33-13-9-28-10-14-33)6-7-20(17)31-23-30-16-19(24(25,26)27)22(32-23)29-8-4-12-34-11-3-2-5-21(34)35/h9-10,18-20H,2-8,11-17H2,1H3,(H2,32,33,34,35);8-9,17-19H,2-7,10-16H2,1H3,(H2,31,32,33,34);8-9,17-19H,4-7,10-16H2,1-3H3,(H2,28,29,30,31);6-7,15-16,28H,2-5,8-14H2,1H3,(H2,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 2113.38 g/mol, XLogP of 18.20, 36 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167531693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).