3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine

C₉₄H₁₂₂Br₂ClN₂₁O₄ — CID 158547940

About 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine

3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine (PubChem CID 158547940) has the molecular formula C₉₄H₁₂₂Br₂ClN₂₁O₄ and a molecular weight of 1805.41 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine.

Molecular Properties

• Compound Name: 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine
• PubChem CID: 158547940
• Molecular Formula: C₉₄H₁₂₂Br₂ClN₂₁O₄
• Molecular Weight: 1805.41 g/mol
• Exact Mass: 1801.80
• IUPAC Name: 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine
• SMILES: CCc1nn2c(C)cc(Cl)nc2c1Br.CCc1nn2c(C)cc(N3CCCC[C@@H]3C)nc2c1Br.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1N.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1N=C(c1ccccc1)c1ccccc1.C[C@H]1CCCCN1.[H]N=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H38N6O2.C19H30N6O2.C15H21BrN4.C13H11N.C9H9BrClN3.C6H13N/c1-7-26-29(34-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25)30-33-27(20-22(2)38(30)35-26)37-19-18-36(21-23(37)3)31(39)40-32(4,5)6;1-7-14-16(20)17-21-15(10-12(2)25(17)22-14)24-9-8-23(11-13(24)3)18(26)27-19(4,5)6;1-4-12-14(16)15-17-13(9-11(3)20(15)18-12)19-8-6-5-7-10(19)2;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-6-8(10)9-12-7(11)4-5(2)14(9)13-6;1-6-4-2-3-5-7-6/h8-17,20,23H,7,18-19,21H2,1-6H3;10,13H,7-9,11,20H2,1-6H3;9-10H,4-8H2,1-3H3;1-10,14H;4H,3H2,1-2H3;6-7H,2-5H2,1H3/t23-;13-;10-;;;6-/m000..0/s1
• InChIKey: HPIYVMMVYDVPNN-LTFNYTNISA-N
• XLogP: 19.85
• TPSA: 263.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.41
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine?

The IUPAC name of 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine (CID 158547940) is 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine.

What is the SMILES notation for 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine?

The canonical SMILES for 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine is CCc1nn2c(C)cc(Cl)nc2c1Br.CCc1nn2c(C)cc(N3CCCC[C@@H]3C)nc2c1Br.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1N.CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1N=C(c1ccccc1)c1ccccc1.C[C@H]1CCCCN1.[H]N=C(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine?

The InChIKey is HPIYVMMVYDVPNN-LTFNYTNISA-N. The full InChI is InChI=1S/C32H38N6O2.C19H30N6O2.C15H21BrN4.C13H11N.C9H9BrClN3.C6H13N/c1-7-26-29(34-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25)30-33-27(20-22(2)38(30)35-26)37-19-18-36(21-23(37)3)31(39)40-32(4,5)6;1-7-14-16(20)17-21-15(10-12(2)25(17)22-14)24-9-8-23(11-13(24)3)18(26)27-19(4,5)6;1-4-12-14(16)15-17-13(9-11(3)20(15)18-12)19-8-6-5-7-10(19)2;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-6-8(10)9-12-7(11)4-5(2)14(9)13-6;1-6-4-2-3-5-7-6/h8-17,20,23H,7,18-19,21H2,1-6H3;10,13H,7-9,11,20H2,1-6H3;9-10H,4-8H2,1-3H3;1-10,14H;4H,3H2,1-2H3;6-7H,2-5H2,1H3/t23-;13-;10-;;;6-/m000..0/s1.

What are the key properties of 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine?

3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine has a molecular weight of 1805.41 g/mol, XLogP of 19.85, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-chloro-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidine;3-bromo-2-ethyl-7-methyl-5-[(2S)-2-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl (3S)-4-(3-amino-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-(benzhydrylideneamino)-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate;diphenylmethanimine;(2S)-2-methylpiperidine is sourced from PubChem (CID 158547940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158547940 — identifiers, structure, computed properties (public domain)

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