tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

C25H29FN8O2 — CID 123469510

IUPACtert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc(Cc4ccccc4F)c4cn[nH]c4n3)cn2)C1
InChIInChI=1S/C25H29FN8O2/c1-25(2,3)36-24(35)33-9-8-16(13-33)14-34-15-18(11-28-34)29-23-30-21(19-12-27-32-22(19)31-23)10-17-6-4-5-7-20(17)26/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H2,27,29,30,31,32)
InChIKeyFQCKMSNHFUTBRC-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123469510) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID123469510
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Nametert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc(Cc4ccccc4F)c4cn[nH]c4n3)cn2)C1
InChIInChI=1S/C25H29FN8O2/c1-25(2,3)36-24(35)33-9-8-16(13-33)14-34-15-18(11-28-34)29-23-30-21(19-12-27-32-22(19)31-23)10-17-6-4-5-7-20(17)26/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H2,27,29,30,31,32)
InChIKeyFQCKMSNHFUTBRC-UHFFFAOYSA-N
XLogP4.28
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[(1-ethylpyrazol-4-yl)amino]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 123469510) is tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc(Cc4ccccc4F)c4cn[nH]c4n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FQCKMSNHFUTBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-25(2,3)36-24(35)33-9-8-16(13-33)14-34-15-18(11-28-34)29-23-30-21(19-12-27-32-22(19)31-23)10-17-6-4-5-7-20(17)26/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H2,27,29,30,31,32).
What are the key properties of tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123469510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).