N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C109H136F3N29O10 — CID 161299588

IUPACN-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccc(N(C)C)cc3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C28H35N7O3.C28H35N7O2.C27H36N8O2.C26H30F3N7O3/c1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-19-8-7-9-21(16-19)38-20-10-11-20;1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-21-9-7-8-20(16-21)19-10-11-19;1-8-26(36)30-21-17-22(24(37-7)18-23(21)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-9-11-20(12-10-19)34(4)5;1-6-24(37)32-19-15-20(22(38-5)16-21(19)36(4)13-12-35(2)3)33-25-30-11-10-23(34-25)31-17-8-7-9-18(14-17)39-26(27,28)29/h6-9,12-13,16-18,20H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);6-9,12-13,16-19H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32);6-11,14-16H,1,12-13H2,2-5H3,(H,32,37)(H2,30,31,33,34)
InChIKeyVHKUAZLZWGSEGX-UHFFFAOYSA-N
MW2069.47 g/mol
LogP18.76
Rot. Bonds49

About N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 161299588) has the molecular formula C109H136F3N29O10 and a molecular weight of 2069.47 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID161299588
Molecular FormulaC109H136F3N29O10
Molecular Weight2069.47 g/mol
Exact Mass2068.10
IUPAC NameN-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccc(N(C)C)cc3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C28H35N7O3.C28H35N7O2.C27H36N8O2.C26H30F3N7O3/c1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-19-8-7-9-21(16-19)38-20-10-11-20;1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-21-9-7-8-20(16-21)19-10-11-19;1-8-26(36)30-21-17-22(24(37-7)18-23(21)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-9-11-20(12-10-19)34(4)5;1-6-24(37)32-19-15-20(22(38-5)16-21(19)36(4)13-12-35(2)3)33-25-30-11-10-23(34-25)31-17-8-7-9-18(14-17)39-26(27,28)29/h6-9,12-13,16-18,20H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);6-9,12-13,16-19H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32);6-11,14-16H,1,12-13H2,2-5H3,(H,32,37)(H2,30,31,33,34)
InChIKeyVHKUAZLZWGSEGX-UHFFFAOYSA-N
XLogP18.76
TPSA400.30 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds49
Heavy Atoms151
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.47
LogP ≤ 518.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 161299588) is N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccc(N(C)C)cc3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is VHKUAZLZWGSEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3.C28H35N7O2.C27H36N8O2.C26H30F3N7O3/c1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-19-8-7-9-21(16-19)38-20-10-11-20;1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-21-9-7-8-20(16-21)19-10-11-19;1-8-26(36)30-21-17-22(24(37-7)18-23(21)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-9-11-20(12-10-19)34(4)5;1-6-24(37)32-19-15-20(22(38-5)16-21(19)36(4)13-12-35(2)3)33-25-30-11-10-23(34-25)31-17-8-7-9-18(14-17)39-26(27,28)29/h6-9,12-13,16-18,20H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);6-9,12-13,16-19H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32);6-11,14-16H,1,12-13H2,2-5H3,(H,32,37)(H2,30,31,33,34).
What are the key properties of N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2069.47 g/mol, XLogP of 18.76, 49 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161299588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).