2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride

C₄₃H₅₄Cl₆N₁₈O₃ — CID 158082104

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride (PubChem CID 158082104) has the molecular formula C₄₃H₅₄Cl₆N₁₈O₃ and a molecular weight of 1083.75 g/mol. Its IUPAC name is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride.

Molecular Properties

• Compound Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride
• PubChem CID: 158082104
• Molecular Formula: C₄₃H₅₄Cl₆N₁₈O₃
• Molecular Weight: 1083.75 g/mol
• Exact Mass: 1080.28
• IUPAC Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride
• SMILES: C.C[C@H]1CN(c2ccc(Cl)cc2)CCN1.C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cn1nc(-c2ncc[nH]2)c2c(N)ncnc21.Cl.Cl.Cl.Cl.Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)O
• InChI: InChI=1S/C21H22ClN9O.C11H15ClN2.C10H9N7O2.CH4.4ClH/c1-13-10-29(15-4-2-14(22)3-5-15)8-9-30(13)16(32)11-31-21-17(19(23)26-12-27-21)18(28-31)20-24-6-7-25-20;1-9-8-14(7-6-13-9)11-4-2-10(12)3-5-11;11-8-6-7(9-12-1-2-13-9)16-17(3-5(18)19)10(6)15-4-14-8;;;;;/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H2,23,26,27);2-5,9,13H,6-8H2,1H3;1-2,4H,3H2,(H,12,13)(H,18,19)(H2,11,14,15);1H4;4*1H/t13-;9-;;;;;;/m00....../s1
• InChIKey: NTIZEJHMVQDZSL-XOJOUIOLSA-N
• XLogP: 6.53
• TPSA: 272.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.75
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride?

The IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride (CID 158082104) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride.

What is the SMILES notation for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride?

The canonical SMILES for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride is C.C[C@H]1CN(c2ccc(Cl)cc2)CCN1.C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cn1nc(-c2ncc[nH]2)c2c(N)ncnc21.Cl.Cl.Cl.Cl.Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)O.

What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride?

The InChIKey is NTIZEJHMVQDZSL-XOJOUIOLSA-N. The full InChI is InChI=1S/C21H22ClN9O.C11H15ClN2.C10H9N7O2.CH4.4ClH/c1-13-10-29(15-4-2-14(22)3-5-15)8-9-30(13)16(32)11-31-21-17(19(23)26-12-27-21)18(28-31)20-24-6-7-25-20;1-9-8-14(7-6-13-9)11-4-2-10(12)3-5-11;11-8-6-7(9-12-1-2-13-9)16-17(3-5(18)19)10(6)15-4-14-8;;;;;/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H2,23,26,27);2-5,9,13H,6-8H2,1H3;1-2,4H,3H2,(H,12,13)(H,18,19)(H2,11,14,15);1H4;4*1H/t13-;9-;;;;;;/m00....../s1.

What are the key properties of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride?

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride has a molecular weight of 1083.75 g/mol, XLogP of 6.53, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone;(3S)-1-(4-chlorophenyl)-3-methylpiperazine;methane;tetrahydrochloride is sourced from PubChem (CID 158082104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158082104 — identifiers, structure, computed properties (public domain)

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