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

C80H85F9N24O11S — CID 159095219

IUPACN-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OCC)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H29F3N8O4S.C27H29F3N8O4.C26H27F3N8O3/c1-3-23(39)32-17-5-4-6-18(15-17)33-24-20(27(28,29)30)16-31-26(36-24)34-21-9-10-22(35-25(21)42-2)37-11-13-38(14-12-37)43(40,41)19-7-8-19;1-4-22(39)32-17-7-6-8-18(15-17)33-23-19(27(28,29)30)16-31-25(36-23)34-20-9-10-21(35-24(20)41-3)37-11-13-38(14-12-37)26(40)42-5-2;1-4-22(39)31-17-6-5-7-18(14-17)32-23-19(26(27,28)29)15-30-25(35-23)33-20-8-9-21(34-24(20)40-3)37-12-10-36(11-13-37)16(2)38/h3-6,9-10,15-16,19H,1,7-8,11-14H2,2H3,(H,32,39)(H2,31,33,34,36);4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,32,39)(H2,31,33,34,36);4-9,14-15H,1,10-13H2,2-3H3,(H,31,39)(H2,30,32,33,35)
InChIKeyKCORFRQNOQRJNJ-UHFFFAOYSA-N
MW1761.77 g/mol
LogP13.09
Rot. Bonds27

About N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 159095219) has the molecular formula C80H85F9N24O11S and a molecular weight of 1761.77 g/mol. Its IUPAC name is N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID159095219
Molecular FormulaC80H85F9N24O11S
Molecular Weight1761.77 g/mol
Exact Mass1760.64
IUPAC NameN-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OCC)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H29F3N8O4S.C27H29F3N8O4.C26H27F3N8O3/c1-3-23(39)32-17-5-4-6-18(15-17)33-24-20(27(28,29)30)16-31-26(36-24)34-21-9-10-22(35-25(21)42-2)37-11-13-38(14-12-37)43(40,41)19-7-8-19;1-4-22(39)32-17-7-6-8-18(15-17)33-23-19(27(28,29)30)16-31-25(36-23)34-20-9-10-21(35-24(20)41-3)37-11-13-38(14-12-37)26(40)42-5-2;1-4-22(39)31-17-6-5-7-18(14-17)32-23-19(26(27,28)29)15-30-25(35-23)33-20-8-9-21(34-24(20)40-3)37-12-10-36(11-13-37)16(2)38/h3-6,9-10,15-16,19H,1,7-8,11-14H2,2H3,(H,32,39)(H2,31,33,34,36);4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,32,39)(H2,31,33,34,36);4-9,14-15H,1,10-13H2,2-3H3,(H,31,39)(H2,30,32,33,35)
InChIKeyKCORFRQNOQRJNJ-UHFFFAOYSA-N
XLogP13.09
TPSA400.13 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.77
LogP ≤ 513.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 159095219) is N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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(Nc3ccc(N4CCN(C(=O)OCC)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KCORFRQNOQRJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O4S.C27H29F3N8O4.C26H27F3N8O3/c1-3-23(39)32-17-5-4-6-18(15-17)33-24-20(27(28,29)30)16-31-26(36-24)34-21-9-10-22(35-25(21)42-2)37-11-13-38(14-12-37)43(40,41)19-7-8-19;1-4-22(39)32-17-7-6-8-18(15-17)33-23-19(27(28,29)30)16-31-25(36-23)34-20-9-10-21(35-24(20)41-3)37-11-13-38(14-12-37)26(40)42-5-2;1-4-22(39)31-17-6-5-7-18(14-17)32-23-19(26(27,28)29)15-30-25(35-23)33-20-8-9-21(34-24(20)40-3)37-12-10-36(11-13-37)16(2)38/h3-6,9-10,15-16,19H,1,7-8,11-14H2,2H3,(H,32,39)(H2,31,33,34,36);4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,32,39)(H2,31,33,34,36);4-9,14-15H,1,10-13H2,2-3H3,(H,31,39)(H2,30,32,33,35).
What are the key properties of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-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)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1761.77 g/mol, XLogP of 13.09, 27 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethyl 4-[6-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 159095219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).