N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C68H66ClF3N16O9 — CID 161153359

IUPACN-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIInChI=1S/C26H22FN7O3.C23H23ClFN5O3.C19H21FN4O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;15-/m..1/s1
InChIKeyUOYZKXRNXFVSQJ-INZYAJRGSA-N
MW1343.83 g/mol
LogP12.73
Rot. Bonds24

About N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 161153359) has the molecular formula C68H66ClF3N16O9 and a molecular weight of 1343.83 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID161153359
Molecular FormulaC68H66ClF3N16O9
Molecular Weight1343.83 g/mol
Exact Mass1342.48
IUPAC NameN-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIInChI=1S/C26H22FN7O3.C23H23ClFN5O3.C19H21FN4O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;15-/m..1/s1
InChIKeyUOYZKXRNXFVSQJ-INZYAJRGSA-N
XLogP12.73
TPSA315.14 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001343.83
LogP ≤ 512.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 161153359) is N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCC(C)(C)O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is UOYZKXRNXFVSQJ-INZYAJRGSA-N. The full InChI is InChI=1S/C26H22FN7O3.C23H23ClFN5O3.C19H21FN4O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-4-20(31)27-14-6-5-7-15(10-14)28-21-18(25)12-26-22(30-21)29-16-8-9-17(24)19(11-16)33-13-23(2,3)32;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);4-12,32H,1,13H2,2-3H3,(H,27,31)(H2,26,28,29,30);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23)/t;;15-/m..1/s1.
What are the key properties of N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 1343.83 g/mol, XLogP of 12.73, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2-hydroxy-2-methylpropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 161153359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).