ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate

C23H23FN6O3 — CID 42668178

IUPACethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3ccco3)c3c(N)n(-c4cccc(F)c4)nc3n2)CC1
InChIInChI=1S/C23H23FN6O3/c1-2-32-22(31)14-8-10-29(11-9-14)23-26-19(17-7-4-12-33-17)18-20(25)30(28-21(18)27-23)16-6-3-5-15(24)13-16/h3-7,12-14H,2,8-11,25H2,1H3
InChIKeyMMQNIOZEBNIKEP-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.58
Rot. Bonds5

About ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate

ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate (PubChem CID 42668178) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate
PubChem CID42668178
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Nameethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3ccco3)c3c(N)n(-c4cccc(F)c4)nc3n2)CC1
InChIInChI=1S/C23H23FN6O3/c1-2-32-22(31)14-8-10-29(11-9-14)23-26-19(17-7-4-12-33-17)18-20(25)30(28-21(18)27-23)16-6-3-5-15(24)13-16/h3-7,12-14H,2,8-11,25H2,1H3
InChIKeyMMQNIOZEBNIKEP-UHFFFAOYSA-N
XLogP3.58
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate (CID 42668178) is ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(-c3ccco3)c3c(N)n(-c4cccc(F)c4)nc3n2)CC1.
What is the InChIKey of ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate?
The InChIKey is MMQNIOZEBNIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-2-32-22(31)14-8-10-29(11-9-14)23-26-19(17-7-4-12-33-17)18-20(25)30(28-21(18)27-23)16-6-3-5-15(24)13-16/h3-7,12-14H,2,8-11,25H2,1H3.
What are the key properties of ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate?
ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-amino-2-(3-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 42668178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).