5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one

C75H87Cl3F3N21O4 — CID 157274842

About 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one

5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one (PubChem CID 157274842) has the molecular formula C75H87Cl3F3N21O4 and a molecular weight of 1510.02 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one
• PubChem CID: 157274842
• Molecular Formula: C75H87Cl3F3N21O4
• Molecular Weight: 1510.02 g/mol
• Exact Mass: 1507.63
• IUPAC Name: 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one
• SMILES: CC[N+]1([O-])CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCC(=O)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5oc(C)nc5C)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C27H32ClFN6O.C26H28ClFN8O2.C22H27ClFN7O/c1-16-11-19(13-25-30-15-23(28)27(31-25)32-26-12-17(2)33-34-26)24(29)14-22(16)18-7-9-35(10-8-18)20-3-5-21(36)6-4-20;1-13-9-21(31-26-29-12-19(27)24(33-26)32-22-10-14(2)34-35-22)20(28)11-18(13)17-5-7-36(8-6-17)25(37)23-15(3)30-16(4)38-23;1-4-31(32)7-5-15(6-8-31)16-11-18(24)19(9-13(16)2)26-22-25-12-17(23)21(28-22)27-20-10-14(3)29-30-20/h11-12,14-15,18,20H,3-10,13H2,1-2H3,(H2,30,31,32,33,34);9-12,17H,5-8H2,1-4H3,(H3,29,31,32,33,34,35);9-12,15H,4-8H2,1-3H3,(H3,25,26,27,28,29,30)
• InChIKey: AYYYRCTVVOKUSP-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 313.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1510.02
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one?

The IUPAC name of 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one (CID 157274842) is 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one.

What is the SMILES notation for 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one?

The canonical SMILES for 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one is CC[N+]1([O-])CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(C5CCC(=O)CC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5oc(C)nc5C)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one?

The InChIKey is AYYYRCTVVOKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O.C26H28ClFN8O2.C22H27ClFN7O/c1-16-11-19(13-25-30-15-23(28)27(31-25)32-26-12-17(2)33-34-26)24(29)14-22(16)18-7-9-35(10-8-18)20-3-5-21(36)6-4-20;1-13-9-21(31-26-29-12-19(27)24(33-26)32-22-10-14(2)34-35-22)20(28)11-18(13)17-5-7-36(8-6-17)25(37)23-15(3)30-16(4)38-23;1-4-31(32)7-5-15(6-8-31)16-11-18(24)19(9-13(16)2)26-22-25-12-17(23)21(28-22)27-20-10-14(3)29-30-20/h11-12,14-15,18,20H,3-10,13H2,1-2H3,(H2,30,31,32,33,34);9-12,17H,5-8H2,1-4H3,(H3,29,31,32,33,34,35);9-12,15H,4-8H2,1-3H3,(H3,25,26,27,28,29,30).

What are the key properties of 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one?

5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one has a molecular weight of 1510.02 g/mol, XLogP of 16.66, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-(1-ethyl-1-oxidopiperidin-1-ium-4-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;4-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]cyclohexan-1-one is sourced from PubChem (CID 157274842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).