2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone

C21H21ClFN9O — CID 136602547

IUPAC2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C21H21ClFN9O/c1-12-8-15(14(23)9-13(12)22)30-4-6-31(7-5-30)16(33)10-32-21-17(19(24)27-11-28-21)18(29-32)20-25-2-3-26-20/h2-3,8-9,11H,4-7,10H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyWTZDJNOAHMQEHU-UHFFFAOYSA-N
MW469.91 g/mol
LogP2.25
Rot. Bonds4

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 136602547) has the molecular formula C21H21ClFN9O and a molecular weight of 469.91 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-2-fluoro-5-methylphenyl)piperazin-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-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone
PubChem CID136602547
Molecular FormulaC21H21ClFN9O
Molecular Weight469.91 g/mol
Exact Mass469.15
IUPAC Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C21H21ClFN9O/c1-12-8-15(14(23)9-13(12)22)30-4-6-31(7-5-30)16(33)10-32-21-17(19(24)27-11-28-21)18(29-32)20-25-2-3-26-20/h2-3,8-9,11H,4-7,10H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyWTZDJNOAHMQEHU-UHFFFAOYSA-N
XLogP2.25
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 52.25
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-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-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-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone (CID 136602547) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-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-2-fluoro-5-methylphenyl)piperazin-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-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)c(F)cc1Cl.
What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is WTZDJNOAHMQEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN9O/c1-12-8-15(14(23)9-13(12)22)30-4-6-31(7-5-30)16(33)10-32-21-17(19(24)27-11-28-21)18(29-32)20-25-2-3-26-20/h2-3,8-9,11H,4-7,10H2,1H3,(H,25,26)(H2,24,27,28).
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-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone?
2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 469.91 g/mol, XLogP of 2.25, 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-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 136602547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).