N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

C94H93ClF7N21O11 — CID 158383390

IUPACN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CN[C@H](CO)C4)c(F)c3)ncc2F)c1
InChIInChI=1S/C25H26F2N6O2.C24H24F2N6O3.C23H22F2N4O3.C22H21ClFN5O3/c1-2-23(35)30-17-4-3-5-18(10-17)31-24-22(27)14-29-25(33-24)32-19-9-7-15(21(26)12-19)6-8-16-11-20(34)13-28-16;1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-18-9-17(13-33)27-11-18;1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h2-5,7,9-10,12,14,16,20,28,34H,1,6,8,11,13H2,(H,30,35)(H2,29,31,32,33);2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)/t16-,20-;17-,18+;;/m10../s1
InChIKeyGWBMZJLCIKRPEF-VOTUTAHBSA-N
MW1861.35 g/mol
LogP17.42
Rot. Bonds38

About N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (PubChem CID 158383390) has the molecular formula C94H93ClF7N21O11 and a molecular weight of 1861.35 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
PubChem CID158383390
Molecular FormulaC94H93ClF7N21O11
Molecular Weight1861.35 g/mol
Exact Mass1859.69
IUPAC NameN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CN[C@H](CO)C4)c(F)c3)ncc2F)c1
InChIInChI=1S/C25H26F2N6O2.C24H24F2N6O3.C23H22F2N4O3.C22H21ClFN5O3/c1-2-23(35)30-17-4-3-5-18(10-17)31-24-22(27)14-29-25(33-24)32-19-9-7-15(21(26)12-19)6-8-16-11-20(34)13-28-16;1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-18-9-17(13-33)27-11-18;1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h2-5,7,9-10,12,14,16,20,28,34H,1,6,8,11,13H2,(H,30,35)(H2,29,31,32,33);2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)/t16-,20-;17-,18+;;/m10../s1
InChIKeyGWBMZJLCIKRPEF-VOTUTAHBSA-N
XLogP17.42
TPSA414.40 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001861.35
LogP ≤ 517.42
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (CID 158383390) is N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H]4CN[C@H](CO)C4)c(F)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is GWBMZJLCIKRPEF-VOTUTAHBSA-N. The full InChI is InChI=1S/C25H26F2N6O2.C24H24F2N6O3.C23H22F2N4O3.C22H21ClFN5O3/c1-2-23(35)30-17-4-3-5-18(10-17)31-24-22(27)14-29-25(33-24)32-19-9-7-15(21(26)12-19)6-8-16-11-20(34)13-28-16;1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-18-9-17(13-33)27-11-18;1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h2-5,7,9-10,12,14,16,20,28,34H,1,6,8,11,13H2,(H,30,35)(H2,29,31,32,33);2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)/t16-,20-;17-,18+;;/m10../s1.
What are the key properties of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 1861.35 g/mol, XLogP of 17.42, 38 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 158383390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).