N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C106H118F4N24O9 — CID 157446939

IUPACN-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/2C28H31FN6O2.C25H27FN6O3.C25H29FN6O2/c1-2-24(36)32-19-5-3-6-20(15-19)33-25-23(29)17-31-26(35-25)34-21-7-4-8-22(16-21)37-18-27-9-12-28(30,13-10-27)14-11-27;1-2-24(36)32-20-4-3-5-21(16-20)33-25-23(29)17-31-26(35-25)34-19-6-8-22(9-7-19)37-18-27-10-13-28(30,14-11-27)15-12-27;1-2-23(33)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32;1-4-23(33)28-18-9-7-10-19(15-18)29-24-22(26)17-27-25(31-24)30-20-11-8-12-21(16-20)34-14-13-32(5-2)6-3/h2-8,15-17H,1,9-14,18,30H2,(H,32,36)(H2,31,33,34,35);2-9,16-17H,1,10-15,18,30H2,(H,32,36)(H2,31,33,34,35);2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31)
InChIKeyBSIJPJIEOTZFRR-UHFFFAOYSA-N
MW1948.26 g/mol
LogP20.20
Rot. Bonds40

About N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157446939) has the molecular formula C106H118F4N24O9 and a molecular weight of 1948.26 g/mol. Its IUPAC name is N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157446939
Molecular FormulaC106H118F4N24O9
Molecular Weight1948.26 g/mol
Exact Mass1946.94
IUPAC NameN-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/2C28H31FN6O2.C25H27FN6O3.C25H29FN6O2/c1-2-24(36)32-19-5-3-6-20(15-19)33-25-23(29)17-31-26(35-25)34-21-7-4-8-22(16-21)37-18-27-9-12-28(30,13-10-27)14-11-27;1-2-24(36)32-20-4-3-5-21(16-20)33-25-23(29)17-31-26(35-25)34-19-6-8-22(9-7-19)37-18-27-10-13-28(30,14-11-27)15-12-27;1-2-23(33)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32;1-4-23(33)28-18-9-7-10-19(15-18)29-24-22(26)17-27-25(31-24)30-20-11-8-12-21(16-20)34-14-13-32(5-2)6-3/h2-8,15-17H,1,9-14,18,30H2,(H,32,36)(H2,31,33,34,35);2-9,16-17H,1,10-15,18,30H2,(H,32,36)(H2,31,33,34,35);2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31)
InChIKeyBSIJPJIEOTZFRR-UHFFFAOYSA-N
XLogP20.20
TPSA420.43 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.26
LogP ≤ 520.20
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)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-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157446939) is N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BSIJPJIEOTZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31FN6O2.C25H27FN6O3.C25H29FN6O2/c1-2-24(36)32-19-5-3-6-20(15-19)33-25-23(29)17-31-26(35-25)34-21-7-4-8-22(16-21)37-18-27-9-12-28(30,13-10-27)14-11-27;1-2-24(36)32-20-4-3-5-21(16-20)33-25-23(29)17-31-26(35-25)34-19-6-8-22(9-7-19)37-18-27-10-13-28(30,14-11-27)15-12-27;1-2-23(33)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32;1-4-23(33)28-18-9-7-10-19(15-18)29-24-22(26)17-27-25(31-24)30-20-11-8-12-21(16-20)34-14-13-32(5-2)6-3/h2-8,15-17H,1,9-14,18,30H2,(H,32,36)(H2,31,33,34,35);2-9,16-17H,1,10-15,18,30H2,(H,32,36)(H2,31,33,34,35);2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1948.26 g/mol, XLogP of 20.20, 40 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157446939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).