azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C75H86Cl3F6N24O4+ — CID 158075763

About azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 158075763) has the molecular formula C75H86Cl3F6N24O4+ and a molecular weight of 1608.02 g/mol. Its IUPAC name is azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
• PubChem CID: 158075763
• Molecular Formula: C75H86Cl3F6N24O4+
• Molecular Weight: 1608.02 g/mol
• Exact Mass: 1605.62
• IUPAC Name: azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CNC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5cnn(C)c5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CC[N+](O)(C5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C26H26ClF4N9O.C25H32ClFN7O2.C24H28ClFN8O/c1-13-8-20(34-25-32-12-18(27)23(36-25)35-21-9-14(2)37-38-21)19(28)10-16(13)15-4-6-40(7-5-15)24(41)17-11-33-39(3)22(17)26(29,30)31;1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-7-34(35,8-4-17)18-5-9-36-10-6-18;1-13-7-20(29-24-28-12-18(25)22(31-24)30-21-8-14(2)32-33-21)19(26)9-17(13)15-3-5-34(6-4-15)23(35)16-10-27-11-16/h8-12,15H,4-7H2,1-3H3,(H3,32,34,35,36,37,38);11-14,17-18,35H,3-10H2,1-2H3,(H3,28,29,30,31,32,33);7-9,12,15-16,27H,3-6,10-11H2,1-2H3,(H3,28,29,30,31,32,33)/q;+1
• InChIKey: FMIUZXTXJRICIY-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 335.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.02
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?

The IUPAC name of azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 158075763) is azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

What is the SMILES notation for azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?

The canonical SMILES for azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CNC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5cnn(C)c5C(F)(F)F)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CC[N+](O)(C5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?

The InChIKey is FMIUZXTXJRICIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF4N9O.C25H32ClFN7O2.C24H28ClFN8O/c1-13-8-20(34-25-32-12-18(27)23(36-25)35-21-9-14(2)37-38-21)19(28)10-16(13)15-4-6-40(7-5-15)24(41)17-11-33-39(3)22(17)26(29,30)31;1-15-11-22(29-25-28-14-20(26)24(31-25)30-23-12-16(2)32-33-23)21(27)13-19(15)17-3-7-34(35,8-4-17)18-5-9-36-10-6-18;1-13-7-20(29-24-28-12-18(25)22(31-24)30-21-8-14(2)32-33-21)19(26)9-17(13)15-3-5-34(6-4-15)23(35)16-10-27-11-16/h8-12,15H,4-7H2,1-3H3,(H3,32,34,35,36,37,38);11-14,17-18,35H,3-10H2,1-2H3,(H3,28,29,30,31,32,33);7-9,12,15-16,27H,3-6,10-11H2,1-2H3,(H3,28,29,30,31,32,33)/q;+1;.

What are the key properties of azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?

azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 1608.02 g/mol, XLogP of 15.25, 18 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone;5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-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]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 158075763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).