N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate

C114H137Cl4N23O18Si4 — CID 158381332

IUPACN-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[Si](C)(C)O.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CCC[Si](C)(C)O)CC4)cc3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCC[Si](C)(C)O)CC4)cc3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[Si](C)(O)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C31H39ClN6O6Si.C30H37ClN6O5Si.C28H33ClN6O3Si.C25H28ClN5O4Si/c1-5-28(39)34-22-8-6-9-24(18-22)44-30-25(32)20-33-31(36-30)35-26-11-10-23(19-27(26)42-2)38-14-12-37(13-15-38)21-29(40)43-16-7-17-45(3,4)41;1-5-27(38)33-21-8-6-9-23(18-21)42-29-24(31)20-32-30(35-29)34-25-12-11-22(19-26(25)41-2)36-13-15-37(16-14-36)28(39)10-7-17-43(3,4)40;1-7-26(36)31-21-14-22(25(38-4)15-24(21)34(2)12-13-39(5,6)37)32-28-30-16-20(29)27(33-28)19-17-35(3)23-11-9-8-10-18(19)23;1-4-23(32)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-2)31-10-12-36(3,33)13-11-31/h5-6,8-11,18-20,41H,1,7,12-17,21H2,2-4H3,(H,34,39)(H,33,35,36);5-6,8-9,11-12,18-20,40H,1,7,10,13-17H2,2-4H3,(H,33,38)(H,32,34,35);7-11,14-17,37H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33);4-9,14-16,33H,1,10-13H2,2-3H3,(H,28,32)(H,27,29,30)
InChIKeyGVVCENSWJCCOGX-UHFFFAOYSA-N
MW2371.65 g/mol
LogP21.46
Rot. Bonds44

About N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate

N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate (PubChem CID 158381332) has the molecular formula C114H137Cl4N23O18Si4 and a molecular weight of 2371.65 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate
PubChem CID158381332
Molecular FormulaC114H137Cl4N23O18Si4
Molecular Weight2371.65 g/mol
Exact Mass2367.83
IUPAC NameN-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[Si](C)(C)O.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CCC[Si](C)(C)O)CC4)cc3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCC[Si](C)(C)O)CC4)cc3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[Si](C)(O)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C31H39ClN6O6Si.C30H37ClN6O5Si.C28H33ClN6O3Si.C25H28ClN5O4Si/c1-5-28(39)34-22-8-6-9-24(18-22)44-30-25(32)20-33-31(36-30)35-26-11-10-23(19-27(26)42-2)38-14-12-37(13-15-38)21-29(40)43-16-7-17-45(3,4)41;1-5-27(38)33-21-8-6-9-23(18-21)42-29-24(31)20-32-30(35-29)34-25-12-11-22(19-26(25)41-2)36-13-15-37(16-14-36)28(39)10-7-17-43(3,4)40;1-7-26(36)31-21-14-22(25(38-4)15-24(21)34(2)12-13-39(5,6)37)32-28-30-16-20(29)27(33-28)19-17-35(3)23-11-9-8-10-18(19)23;1-4-23(32)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-2)31-10-12-36(3,33)13-11-31/h5-6,8-11,18-20,41H,1,7,12-17,21H2,2-4H3,(H,34,39)(H,33,35,36);5-6,8-9,11-12,18-20,40H,1,7,10,13-17H2,2-4H3,(H,33,38)(H,32,34,35);7-11,14-17,37H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33);4-9,14-16,33H,1,10-13H2,2-3H3,(H,28,32)(H,27,29,30)
InChIKeyGVVCENSWJCCOGX-UHFFFAOYSA-N
XLogP21.46
TPSA480.91 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002371.65
LogP ≤ 521.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
The IUPAC name of N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate (CID 158381332) is N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate.
What is the SMILES notation for N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
The canonical SMILES for N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[Si](C)(C)O.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CCC[Si](C)(C)O)CC4)cc3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCC[Si](C)(C)O)CC4)cc3OC)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[Si](C)(O)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
The InChIKey is GVVCENSWJCCOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O6Si.C30H37ClN6O5Si.C28H33ClN6O3Si.C25H28ClN5O4Si/c1-5-28(39)34-22-8-6-9-24(18-22)44-30-25(32)20-33-31(36-30)35-26-11-10-23(19-27(26)42-2)38-14-12-37(13-15-38)21-29(40)43-16-7-17-45(3,4)41;1-5-27(38)33-21-8-6-9-23(18-21)42-29-24(31)20-32-30(35-29)34-25-12-11-22(19-26(25)41-2)36-13-15-37(16-14-36)28(39)10-7-17-43(3,4)40;1-7-26(36)31-21-14-22(25(38-4)15-24(21)34(2)12-13-39(5,6)37)32-28-30-16-20(29)27(33-28)19-17-35(3)23-11-9-8-10-18(19)23;1-4-23(32)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-2)31-10-12-36(3,33)13-11-31/h5-6,8-11,18-20,41H,1,7,12-17,21H2,2-4H3,(H,34,39)(H,33,35,36);5-6,8-9,11-12,18-20,40H,1,7,10,13-17H2,2-4H3,(H,33,38)(H,32,34,35);7-11,14-17,37H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33);4-9,14-16,33H,1,10-13H2,2-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate has a molecular weight of 2371.65 g/mol, XLogP of 21.46, 44 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[4-[4-[4-[hydroxy(dimethyl)silyl]butanoyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-chloro-2-[4-(4-hydroxy-4-methyl-1,4-azasilinan-1-yl)-2-methoxyanilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;3-[hydroxy(dimethyl)silyl]propyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 158381332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).