N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C80H95F3N16O10 — CID 157453891

IUPACN-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOCCC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCOCCOCCC)c3)ncc2C)c1.CCCOCCN(C)C/C=C/C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C27H33FN6O2.C27H33N5O4.C26H29F2N5O4/c1-4-15-36-16-14-34(3)13-7-12-25(35)30-22-10-6-11-23(18-22)32-27-29-19-24(28)26(33-27)31-21-9-5-8-20(2)17-21;1-4-12-34-13-14-35-15-16-36-24-11-7-10-23(18-24)31-27-28-19-20(3)26(32-27)30-22-9-6-8-21(17-22)29-25(33)5-2;1-3-10-35-11-12-36-13-14-37-23-9-8-20(16-21(23)27)32-26-29-17-22(28)25(33-26)31-19-7-5-6-18(15-19)30-24(34)4-2/h5-12,17-19H,4,13-16H2,1-3H3,(H,30,35)(H2,29,31,32,33);5-11,17-19H,2,4,12-16H2,1,3H3,(H,29,33)(H2,28,30,31,32);4-9,15-17H,2-3,10-14H2,1H3,(H,30,34)(H2,29,31,32,33)/b12-7+;;
InChIKeyBTCUFHKZJOKQGR-CURPJKDSSA-N
MW1497.74 g/mol
LogP15.67
Rot. Bonds43

About N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157453891) has the molecular formula C80H95F3N16O10 and a molecular weight of 1497.74 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157453891
Molecular FormulaC80H95F3N16O10
Molecular Weight1497.74 g/mol
Exact Mass1496.74
IUPAC NameN-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOCCC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCOCCOCCC)c3)ncc2C)c1.CCCOCCN(C)C/C=C/C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C27H33FN6O2.C27H33N5O4.C26H29F2N5O4/c1-4-15-36-16-14-34(3)13-7-12-25(35)30-22-10-6-11-23(18-22)32-27-29-19-24(28)26(33-27)31-21-9-5-8-20(2)17-21;1-4-12-34-13-14-35-15-16-36-24-11-7-10-23(18-24)31-27-28-19-20(3)26(32-27)30-22-9-6-8-21(17-22)29-25(33)5-2;1-3-10-35-11-12-36-13-14-37-23-9-8-20(16-21(23)27)32-26-29-17-22(28)25(33-26)31-19-7-5-6-18(15-19)30-24(34)4-2/h5-12,17-19H,4,13-16H2,1-3H3,(H,30,35)(H2,29,31,32,33);5-11,17-19H,2,4,12-16H2,1,3H3,(H,29,33)(H2,28,30,31,32);4-9,15-17H,2-3,10-14H2,1H3,(H,30,34)(H2,29,31,32,33)/b12-7+;;
InChIKeyBTCUFHKZJOKQGR-CURPJKDSSA-N
XLogP15.67
TPSA304.67 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds43
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001497.74
LogP ≤ 515.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]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-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157453891) is N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOCCC)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCOCCOCCC)c3)ncc2C)c1.CCCOCCN(C)C/C=C/C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BTCUFHKZJOKQGR-CURPJKDSSA-N. The full InChI is InChI=1S/C27H33FN6O2.C27H33N5O4.C26H29F2N5O4/c1-4-15-36-16-14-34(3)13-7-12-25(35)30-22-10-6-11-23(18-22)32-27-29-19-24(28)26(33-27)31-21-9-5-8-20(2)17-21;1-4-12-34-13-14-35-15-16-36-24-11-7-10-23(18-24)31-27-28-19-20(3)26(32-27)30-22-9-6-8-21(17-22)29-25(33)5-2;1-3-10-35-11-12-36-13-14-37-23-9-8-20(16-21(23)27)32-26-29-17-22(28)25(33-26)31-19-7-5-6-18(15-19)30-24(34)4-2/h5-12,17-19H,4,13-16H2,1-3H3,(H,30,35)(H2,29,31,32,33);5-11,17-19H,2,4,12-16H2,1,3H3,(H,29,33)(H2,28,30,31,32);4-9,15-17H,2-3,10-14H2,1H3,(H,30,34)(H2,29,31,32,33)/b12-7+;;.
What are the key properties of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1497.74 g/mol, XLogP of 15.67, 43 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-[methyl(2-propoxyethyl)amino]but-2-enamide;N-[3-[[5-methyl-2-[3-[2-(2-propoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).