2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone

C23H26ClN9O2 — CID 135938498

IUPAC2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)C(C)(C)C2)ccc1Cl
InChIInChI=1S/C23H26ClN9O2/c1-23(2)12-31(14-4-5-15(24)16(10-14)35-3)8-9-32(23)17(34)11-33-22-18(20(25)28-13-29-22)19(30-33)21-26-6-7-27-21/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,26,27)(H2,25,28,29)
InChIKeyRKCOIMHUMGMGTO-UHFFFAOYSA-N
MW495.98 g/mol
LogP2.59
Rot. Bonds5

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone (PubChem CID 135938498) has the molecular formula C23H26ClN9O2 and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone
PubChem CID135938498
Molecular FormulaC23H26ClN9O2
Molecular Weight495.98 g/mol
Exact Mass495.19
IUPAC Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)C(C)(C)C2)ccc1Cl
InChIInChI=1S/C23H26ClN9O2/c1-23(2)12-31(14-4-5-15(24)16(10-14)35-3)8-9-32(23)17(34)11-33-22-18(20(25)28-13-29-22)19(30-33)21-26-6-7-27-21/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,26,27)(H2,25,28,29)
InChIKeyRKCOIMHUMGMGTO-UHFFFAOYSA-N
XLogP2.59
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

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1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]-N-methylimidazole-4-carboxamide
CID 9805655
US9999619, Example 181
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US10131667, Example 107
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N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
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US10131667, Example 15
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N-(5-(5-chloro-4-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-2-(4(dimethylamino)piperidin-1-yl)-4-methoxyphenyl)acrylamide
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N-(4-chlorophenyl)-6-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-1H-benzimidazol-2-amine
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6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
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US20250388602, Example 29
CID 169106127
1-[(R)-4-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 136174641

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone (CID 135938498) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)C(C)(C)C2)ccc1Cl.
What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
The InChIKey is RKCOIMHUMGMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN9O2/c1-23(2)12-31(14-4-5-15(24)16(10-14)35-3)8-9-32(23)17(34)11-33-22-18(20(25)28-13-29-22)19(30-33)21-26-6-7-27-21/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,26,27)(H2,25,28,29).
What are the key properties of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone has a molecular weight of 495.98 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1-[4-(4-chloro-3-methoxyphenyl)-2,2-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 135938498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).