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

C21H21ClFN9O2 — CID 135938490

IUPAC2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C21H21ClFN9O2/c1-34-15-9-14(13(23)8-12(15)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)
InChIKeyJTEMMCATPKVUFS-UHFFFAOYSA-N
MW485.91 g/mol
LogP1.95
Rot. Bonds5

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 135938490) has the molecular formula C21H21ClFN9O2 and a molecular weight of 485.91 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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID135938490
Molecular FormulaC21H21ClFN9O2
Molecular Weight485.91 g/mol
Exact Mass485.15
IUPAC Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C21H21ClFN9O2/c1-34-15-9-14(13(23)8-12(15)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)
InChIKeyJTEMMCATPKVUFS-UHFFFAOYSA-N
XLogP1.95
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethanone (CID 135938490) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(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-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is JTEMMCATPKVUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN9O2/c1-34-15-9-14(13(23)8-12(15)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 485.91 g/mol, XLogP of 1.95, 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-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135938490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).