N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C95H99ClF4N22O9 — CID 159802484

IUPACN-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1
InChIInChI=1S/2C26H29FN6O2.C23H24FN5O3.C20H17ClFN5O2/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-4-20(30)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-14-23(2,3)31;1-3-18(28)24-12-5-4-6-13(9-12)25-19-16(22)11-23-20(27-19)26-14-7-8-15(21)17(10-14)29-2/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyNJYUKEGEMVHMAW-UHFFFAOYSA-N
MW1804.43 g/mol
LogP19.16
Rot. Bonds34

About N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159802484) has the molecular formula C95H99ClF4N22O9 and a molecular weight of 1804.43 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159802484
Molecular FormulaC95H99ClF4N22O9
Molecular Weight1804.43 g/mol
Exact Mass1802.76
IUPAC NameN-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1
InChIInChI=1S/2C26H29FN6O2.C23H24FN5O3.C20H17ClFN5O2/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-4-20(30)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-14-23(2,3)31;1-3-18(28)24-12-5-4-6-13(9-12)25-19-16(22)11-23-20(27-19)26-14-7-8-15(21)17(10-14)29-2/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyNJYUKEGEMVHMAW-UHFFFAOYSA-N
XLogP19.16
TPSA379.39 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.43
LogP ≤ 519.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159802484) is N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NJYUKEGEMVHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29FN6O2.C23H24FN5O3.C20H17ClFN5O2/c1-3-24(34)29-19-8-4-9-20(13-19)30-25-23(27)15-28-26(32-25)31-21-10-5-11-22(14-21)35-17-18-7-6-12-33(2)16-18;1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-4-20(30)26-16-6-5-7-17(12-16)27-21-19(24)13-25-22(29-21)28-15-8-10-18(11-9-15)32-14-23(2,3)31;1-3-18(28)24-12-5-4-6-13(9-12)25-19-16(22)11-23-20(27-19)26-14-7-8-15(21)17(10-14)29-2/h3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,34)(H2,28,30,31,32);3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);4-13,31H,1,14H2,2-3H3,(H,26,30)(H2,25,27,28,29);3-11H,1H2,2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1804.43 g/mol, XLogP of 19.16, 34 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159802484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).