1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C93H98ClF5N22O10 — CID 159863359

About 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 159863359) has the molecular formula C93H98ClF5N22O10 and a molecular weight of 1814.39 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 159863359
• Molecular Formula: C93H98ClF5N22O10
• Molecular Weight: 1814.39 g/mol
• Exact Mass: 1812.74
• IUPAC Name: 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OCCCC)c(F)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OCCCC)cc3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H]4CCOC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
• InChI: InChI=1S/C26H22FN7O3.C23H21ClFN5O3.C22H27F2N5O2.C22H28FN5O2/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;1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17;1-3-5-11-31-19-9-8-15(12-17(19)23)27-22-25-13-18(24)21(28-22)26-16-7-6-10-29(14-16)20(30)4-2;1-3-5-13-30-18-10-8-16(9-11-18)26-22-24-14-19(23)21(27-22)25-17-7-6-12-28(15-17)20(29)4-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30);4,8-9,12-13,16H,2-3,5-7,10-11,14H2,1H3,(H2,25,26,27,28);4,8-11,14,17H,2-3,5-7,12-13,15H2,1H3,(H2,24,25,26,27)/t;17-;16-;17-/m.111/s1
• InChIKey: NRKSHCBVUZNQHL-AKTIXBMNSA-N
• XLogP: 18.22
• TPSA: 386.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.39
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 159863359) is 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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](Nc2nc(Nc3ccc(OCCCC)c(F)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OCCCC)cc3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H]4CCOC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.

What is the InChIKey of 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is NRKSHCBVUZNQHL-AKTIXBMNSA-N. The full InChI is InChI=1S/C26H22FN7O3.C23H21ClFN5O3.C22H27F2N5O2.C22H28FN5O2/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;1-2-21(31)27-14-4-3-5-15(10-14)28-22-19(25)12-26-23(30-22)29-16-6-7-18(24)20(11-16)33-17-8-9-32-13-17;1-3-5-11-31-19-9-8-15(12-17(19)23)27-22-25-13-18(24)21(28-22)26-16-7-6-10-29(14-16)20(30)4-2;1-3-5-13-30-18-10-8-16(9-11-18)26-22-24-14-19(23)21(27-22)25-17-7-6-12-28(15-17)20(29)4-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-7,10-12,17H,1,8-9,13H2,(H,27,31)(H2,26,28,29,30);4,8-9,12-13,16H,2-3,5-7,10-11,14H2,1H3,(H2,25,26,27,28);4,8-11,14,17H,2-3,5-7,12-13,15H2,1H3,(H2,24,25,26,27)/t;17-;16-;17-/m.111/s1.

What are the key properties of 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?

1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 1814.39 g/mol, XLogP of 18.22, 35 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-(4-butoxyanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-(4-butoxy-3-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 159863359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).