tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane

C120H141ClF4N34O8S4 — CID 158773820

About tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane

tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane (PubChem CID 158773820) has the molecular formula C120H141ClF4N34O8S4 and a molecular weight of 2427.39 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane
• PubChem CID: 158773820
• Molecular Formula: C120H141ClF4N34O8S4
• Molecular Weight: 2427.39 g/mol
• Exact Mass: 2425.02
• IUPAC Name: tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane
• SMILES: C.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)[C@@H](C)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCN[C@@H](C)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1
• InChI: InChI=1S/C30H34FN9O2S.C30H35FN8O2S.C29H33FN8O2S.C25H27FN8S.C5H8ClNO2.CH4/c1-5-23-28(36(4)30-34-27(24(13-32)43-30)20-6-8-21(31)9-7-20)29-33-25(12-18(2)40(29)35-23)38-11-10-37(19(3)14-38)17-26(42)39-15-22(41)16-39;1-8-22-26(36(7)28-34-25(23(16-32)42-28)20-9-11-21(31)12-10-20)27-33-24(15-18(2)39(27)35-22)37-13-14-38(19(3)17-37)29(40)41-30(4,5)6;1-7-21-25(34-27-33-24(22(15-31)41-27)19-8-10-20(30)11-9-19)26-32-23(14-17(2)38(26)35-21)36-12-13-37(18(3)16-36)28(39)40-29(4,5)6;1-5-19-23(24-29-21(12-16(3)34(24)31-19)33-11-10-28-15(2)14-33)32(4)25-30-22(20(13-27)35-25)17-6-8-18(26)9-7-17;6-1-5(9)7-2-4(8)3-7;/h6-9,12,19,22,41H,5,10-11,14-17H2,1-4H3;9-12,15,19H,8,13-14,17H2,1-7H3;8-11,14,18H,7,12-13,16H2,1-6H3,(H,33,34);6-9,12,15,28H,5,10-11,14H2,1-4H3;4,8H,1-3H2;1H4/t2*19-;18-;15-;;/m0000../s1
• InChIKey: IQFIFOMSXRDEHB-VQTSNPNESA-N
• XLogP: 19.45
• TPSA: 457.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.39
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

The IUPAC name of tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane (CID 158773820) is tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane.

What is the SMILES notation for tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

The canonical SMILES for tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane is C.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)[C@@H](C)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCN[C@@H](C)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(CCl)N1CC(O)C1.

What is the InChIKey of tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

The InChIKey is IQFIFOMSXRDEHB-VQTSNPNESA-N. The full InChI is InChI=1S/C30H34FN9O2S.C30H35FN8O2S.C29H33FN8O2S.C25H27FN8S.C5H8ClNO2.CH4/c1-5-23-28(36(4)30-34-27(24(13-32)43-30)20-6-8-21(31)9-7-20)29-33-25(12-18(2)40(29)35-23)38-11-10-37(19(3)14-38)17-26(42)39-15-22(41)16-39;1-8-22-26(36(7)28-34-25(23(16-32)42-28)20-9-11-21(31)12-10-20)27-33-24(15-18(2)39(27)35-22)37-13-14-38(19(3)17-37)29(40)41-30(4,5)6;1-7-21-25(34-27-33-24(22(15-31)41-27)19-8-10-20(30)11-9-19)26-32-23(14-17(2)38(26)35-21)36-12-13-37(18(3)16-36)28(39)40-29(4,5)6;1-5-19-23(24-29-21(12-16(3)34(24)31-19)33-11-10-28-15(2)14-33)32(4)25-30-22(20(13-27)35-25)17-6-8-18(26)9-7-17;6-1-5(9)7-2-4(8)3-7;/h6-9,12,19,22,41H,5,10-11,14-17H2,1-4H3;9-12,15,19H,8,13-14,17H2,1-7H3;8-11,14,18H,7,12-13,16H2,1-6H3,(H,33,34);6-9,12,15,28H,5,10-11,14H2,1-4H3;4,8H,1-3H2;1H4/t2*19-;18-;15-;;/m0000../s1.

What are the key properties of tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane?

tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane has a molecular weight of 2427.39 g/mol, XLogP of 19.45, 23 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate;2-chloro-1-(3-hydroxyazetidin-1-yl)ethanone;2-[[2-ethyl-5-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-7-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;methane is sourced from PubChem (CID 158773820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).