(3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one

C92H108Cl4F10N24O3 — CID 158284748

About (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one

(3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one (PubChem CID 158284748) has the molecular formula C92H108Cl4F10N24O3 and a molecular weight of 1929.83 g/mol. Its IUPAC name is (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one
• PubChem CID: 158284748
• Molecular Formula: C92H108Cl4F10N24O3
• Molecular Weight: 1929.83 g/mol
• Exact Mass: 1926.76
• IUPAC Name: (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one
• SMILES: CCC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1.Cc1cc(Cc2ncc(Cl)c(Cc3cc(C(F)(F)F)n[nH]3)n2)c(F)cc1C1CCNCC1.Cc1cc(Nc2ncc(Cl)c(N[C@@H]3CCCCNC3=O)n2)c(F)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(N[C@H]3CCCCNC3=O)n2)c(F)cc1C1CCN(C)CC1
• InChI: InChI=1S/C24H26ClF4N7O.2C23H30ClFN6O.C22H22ClF4N5/c1-3-15(37)12-36-6-4-14(5-7-36)16-9-18(26)19(8-13(16)2)31-23-30-11-17(25)22(33-23)32-21-10-20(34-35-21)24(27,28)29;2*1-14-11-20(18(25)12-16(14)15-6-9-31(2)10-7-15)29-23-27-13-17(24)21(30-23)28-19-5-3-4-8-26-22(19)32;1-12-6-14(18(24)10-16(12)13-2-4-28-5-3-13)7-21-29-11-17(23)19(30-21)8-15-9-20(32-31-15)22(25,26)27/h8-11,14H,3-7,12H2,1-2H3,(H3,30,31,32,33,34,35);2*11-13,15,19H,3-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);6,9-11,13,28H,2-5,7-8H2,1H3,(H,31,32)/t;2*19-;/m.10./s1
• InChIKey: GKQHGHBVEHMRLJ-XZWXDCEQSA-N
• XLogP: 19.35
• TPSA: 329.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1929.83
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one?

The IUPAC name of (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one (CID 158284748) is (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one.

What is the SMILES notation for (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one?

The canonical SMILES for (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one is CCC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1.Cc1cc(Cc2ncc(Cl)c(Cc3cc(C(F)(F)F)n[nH]3)n2)c(F)cc1C1CCNCC1.Cc1cc(Nc2ncc(Cl)c(N[C@@H]3CCCCNC3=O)n2)c(F)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(N[C@H]3CCCCNC3=O)n2)c(F)cc1C1CCN(C)CC1.

What is the InChIKey of (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one?

The InChIKey is GKQHGHBVEHMRLJ-XZWXDCEQSA-N. The full InChI is InChI=1S/C24H26ClF4N7O.2C23H30ClFN6O.C22H22ClF4N5/c1-3-15(37)12-36-6-4-14(5-7-36)16-9-18(26)19(8-13(16)2)31-23-30-11-17(25)22(33-23)32-21-10-20(34-35-21)24(27,28)29;2*1-14-11-20(18(25)12-16(14)15-6-9-31(2)10-7-15)29-23-27-13-17(24)21(30-23)28-19-5-3-4-8-26-22(19)32;1-12-6-14(18(24)10-16(12)13-2-4-28-5-3-13)7-21-29-11-17(23)19(30-21)8-15-9-20(32-31-15)22(25,26)27/h8-11,14H,3-7,12H2,1-2H3,(H3,30,31,32,33,34,35);2*11-13,15,19H,3-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);6,9-11,13,28H,2-5,7-8H2,1H3,(H,31,32)/t;2*19-;/m.10./s1.

What are the key properties of (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one?

(3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one has a molecular weight of 1929.83 g/mol, XLogP of 19.35, 23 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;(3R)-3-[[5-chloro-2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]azepan-2-one;5-chloro-2-[(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)methyl]-4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidine;1-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 158284748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).