N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C103H86ClF11N30O8 — CID 161141400

IUPACN-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)C=NC4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/C22H20F3N5O2.C21H17FN6O.C20H16ClF3N6O2.C20H17F3N6O2.C20H16FN7O/c1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-2-19(29)25-15-4-3-5-16(9-15)26-20-18(22)12-24-21(28-20)27-17-7-6-13-10-23-11-14(13)8-17;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14;1-2-18(29)24-13-4-3-5-14(8-13)25-19-16(21)11-22-20(27-19)26-15-7-6-12-10-23-28-17(12)9-15/h4-12H,1-3H3,(H2,27,28,29,30);2-9,11-12H,1,10H2,(H,25,29)(H2,24,26,27,28);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyUNMMACHVVBCUKC-UHFFFAOYSA-N
MW2116.45 g/mol
LogP23.47
Rot. Bonds33

About N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161141400) has the molecular formula C103H86ClF11N30O8 and a molecular weight of 2116.45 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID161141400
Molecular FormulaC103H86ClF11N30O8
Molecular Weight2116.45 g/mol
Exact Mass2114.68
IUPAC NameN-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)C=NC4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/C22H20F3N5O2.C21H17FN6O.C20H16ClF3N6O2.C20H17F3N6O2.C20H16FN7O/c1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-2-19(29)25-15-4-3-5-16(9-15)26-20-18(22)12-24-21(28-20)27-17-7-6-13-10-23-11-14(13)8-17;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14;1-2-18(29)24-13-4-3-5-14(8-13)25-19-16(21)11-22-20(27-19)26-15-7-6-12-10-23-28-17(12)9-15/h4-12H,1-3H3,(H2,27,28,29,30);2-9,11-12H,1,10H2,(H,25,29)(H2,24,26,27,28);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyUNMMACHVVBCUKC-UHFFFAOYSA-N
XLogP23.47
TPSA490.07 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.45
LogP ≤ 523.47
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157128297
N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159971354
CID 160463725
CID 160463725

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161141400) is N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)C=NC4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.
What is the InChIKey of N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UNMMACHVVBCUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C21H17FN6O.C20H16ClF3N6O2.C20H17F3N6O2.C20H16FN7O/c1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-2-19(29)25-15-4-3-5-16(9-15)26-20-18(22)12-24-21(28-20)27-17-7-6-13-10-23-11-14(13)8-17;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14;1-2-18(29)24-13-4-3-5-14(8-13)25-19-16(21)11-22-20(27-19)26-15-7-6-12-10-23-28-17(12)9-15/h4-12H,1-3H3,(H2,27,28,29,30);2-9,11-12H,1,10H2,(H,25,29)(H2,24,26,27,28);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27).
What are the key properties of N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2116.45 g/mol, XLogP of 23.47, 33 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-isoindol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161141400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).