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

C20H19ClFN9O — CID 135938501

IUPAC2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethanone
SMILESNc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H19ClFN9O/c21-12-1-2-14(13(22)9-12)29-5-7-30(8-6-29)15(32)10-31-20-16(18(23)26-11-27-20)17(28-31)19-24-3-4-25-19/h1-4,9,11H,5-8,10H2,(H,24,25)(H2,23,26,27)
InChIKeySSPXWQPNVYLNES-UHFFFAOYSA-N
MW455.89 g/mol
LogP1.94
Rot. Bonds4

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

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 135938501) has the molecular formula C20H19ClFN9O and a molecular weight of 455.89 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-fluorophenyl)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-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID135938501
Molecular FormulaC20H19ClFN9O
Molecular Weight455.89 g/mol
Exact Mass455.14
IUPAC Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethanone
SMILESNc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H19ClFN9O/c21-12-1-2-14(13(22)9-12)29-5-7-30(8-6-29)15(32)10-31-20-16(18(23)26-11-27-20)17(28-31)19-24-3-4-25-19/h1-4,9,11H,5-8,10H2,(H,24,25)(H2,23,26,27)
InChIKeySSPXWQPNVYLNES-UHFFFAOYSA-N
XLogP1.94
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 51.94
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-fluorophenyl)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-fluorophenyl)piperazin-1-yl]ethanone (CID 135938501) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)piperazin-1-yl]ethanone is Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)CC1.
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-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is SSPXWQPNVYLNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN9O/c21-12-1-2-14(13(22)9-12)29-5-7-30(8-6-29)15(32)10-31-20-16(18(23)26-11-27-20)17(28-31)19-24-3-4-25-19/h1-4,9,11H,5-8,10H2,(H,24,25)(H2,23,26,27).
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-fluorophenyl)piperazin-1-yl]ethanone?
2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 455.89 g/mol, XLogP of 1.94, 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-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135938501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).