N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

C55H60F6N16O7 — CID 158323775

IUPACN-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H33F3N8O4.C26H27F3N8O3/c1-6-24(41)35-18-8-7-9-19(14-18)36-25-20(29(30,31)32)16-34-26(38-25)37-21-17-33-23(15-22(21)43-5)39-10-12-40(13-11-39)27(42)44-28(2,3)4;1-4-23(39)32-17-6-5-7-18(12-17)33-24-19(26(27,28)29)14-31-25(35-24)34-20-15-30-22(13-21(20)40-3)37-10-8-36(9-11-37)16(2)38/h6-9,14-17H,1,10-13H2,2-5H3,(H,35,41)(H2,34,36,37,38);4-7,12-15H,1,8-11H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChIKeyGPDUFQKPMJUBGB-UHFFFAOYSA-N
MW1171.18 g/mol
LogP9.75
Rot. Bonds16

About N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 158323775) has the molecular formula C55H60F6N16O7 and a molecular weight of 1171.18 g/mol. Its IUPAC name is N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameN-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID158323775
Molecular FormulaC55H60F6N16O7
Molecular Weight1171.18 g/mol
Exact Mass1170.47
IUPAC NameN-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H33F3N8O4.C26H27F3N8O3/c1-6-24(41)35-18-8-7-9-19(14-18)36-25-20(29(30,31)32)16-34-26(38-25)37-21-17-33-23(15-22(21)43-5)39-10-12-40(13-11-39)27(42)44-28(2,3)4;1-4-23(39)32-17-6-5-7-18(12-17)33-24-19(26(27,28)29)14-31-25(35-24)34-20-15-30-22(13-21(20)40-3)37-10-8-36(9-11-37)16(2)38/h6-9,14-17H,1,10-13H2,2-5H3,(H,35,41)(H2,34,36,37,38);4-7,12-15H,1,8-11H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChIKeyGPDUFQKPMJUBGB-UHFFFAOYSA-N
XLogP9.75
TPSA258.45 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001171.18
LogP ≤ 59.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

3-(2-{6-[3-(Difluoromethyl)-1-piperazinyl]-4-methoxy-3-pyridylamino}-4-pyrimidinylamino)-8-fluoro-1,2-dihydro-2-quinolinone
CID 176369239
8-Fluoro-3-{2-[4-methoxy-6-(4-methyl-1-piperazinyl)-3-pyridylamino]-4-pyrimidinylamino}-2-quinolinol
CID 176369404
3-(2-{6-[4-(2,2-Difluoroethyl)-1-piperazinyl]-4-methoxy-3-pyridylamino}-4-pyrimidinylamino)-8-fluoro-1,2-dihydro-2-quinolinone
CID 176369438
Tert-butyl 3-[[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridin-2-yl]amino]pyrrolidine-1-carboxylate
CID 135267890
N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267909
Ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridin-2-yl]piperazine-1-carboxylate
CID 135267910
N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxypyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267935
N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267937
N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267938
N-[3-[[2-[[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267940
N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267941
Tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 135267946

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 158323775) is N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GPDUFQKPMJUBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O4.C26H27F3N8O3/c1-6-24(41)35-18-8-7-9-19(14-18)36-25-20(29(30,31)32)16-34-26(38-25)37-21-17-33-23(15-22(21)43-5)39-10-12-40(13-11-39)27(42)44-28(2,3)4;1-4-23(39)32-17-6-5-7-18(12-17)33-24-19(26(27,28)29)14-31-25(35-24)34-20-15-30-22(13-21(20)40-3)37-10-8-36(9-11-37)16(2)38/h6-9,14-17H,1,10-13H2,2-5H3,(H,35,41)(H2,34,36,37,38);4-7,12-15H,1,8-11H2,2-3H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1171.18 g/mol, XLogP of 9.75, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 158323775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).