tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate

C35H36FN7O5 — CID 118131308

About tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate (PubChem CID 118131308) has the molecular formula C35H36FN7O5 and a molecular weight of 653.72 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate
• PubChem CID: 118131308
• Molecular Formula: C35H36FN7O5
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.28
• IUPAC Name: tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate
• SMILES: CC(c1oc(=O)c2ccccc2c1C1=CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C35H36FN7O5/c1-19(43-32-28(31(37)38-18-39-32)29(40-43)21-13-22(36)15-24(44)14-21)30-27(25-7-5-6-8-26(25)33(45)47-30)20-9-11-41(12-10-20)23-16-42(17-23)34(46)48-35(2,3)4/h5-9,13-15,18-19,23,44H,10-12,16-17H2,1-4H3,(H2,37,38,39)
• InChIKey: VSASJJOIAMYOEB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 152.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate (CID 118131308) is tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate is CC(c1oc(=O)c2ccccc2c1C1=CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate?

The InChIKey is VSASJJOIAMYOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O5/c1-19(43-32-28(31(37)38-18-39-32)29(40-43)21-13-22(36)15-24(44)14-21)30-27(25-7-5-6-8-26(25)33(45)47-30)20-9-11-41(12-10-20)23-16-42(17-23)34(46)48-35(2,3)4/h5-9,13-15,18-19,23,44H,10-12,16-17H2,1-4H3,(H2,37,38,39).

What are the key properties of tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate has a molecular weight of 653.72 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118131308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).