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

C21H22ClN9O — CID 135938505

IUPAC2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cn1nc(-c2ncc[nH]2)c2c(N)ncnc21
InChIInChI=1S/C21H22ClN9O/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/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H2,23,26,27)/t13-/m0/s1
InChIKeyQOORXKRVRUSYNZ-ZDUSSCGKSA-N
MW451.92 g/mol
LogP2.19
Rot. Bonds4

About 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

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 (PubChem CID 135938505) has the molecular formula C21H22ClN9O and a molecular weight of 451.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID135938505
Molecular FormulaC21H22ClN9O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cn1nc(-c2ncc[nH]2)c2c(N)ncnc21
InChIInChI=1S/C21H22ClN9O/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/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H2,23,26,27)/t13-/m0/s1
InChIKeyQOORXKRVRUSYNZ-ZDUSSCGKSA-N
XLogP2.19
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 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 (CID 135938505) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cn1nc(-c2ncc[nH]2)c2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is QOORXKRVRUSYNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN9O/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/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H2,23,26,27)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 451.92 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 135938505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).