tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C23H30N6O5 — CID 175459102

IUPACtert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)cc(OCc2nn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H30N6O5/c1-23(2,3)34-22(30)28-7-6-14(11-28)29-21-19(20(24)25-13-26-21)18(27-29)12-33-17-9-15(31-4)8-16(10-17)32-5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H2,24,25,26)
InChIKeyURCJHKXDACTYIX-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 175459102) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID175459102
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Nametert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)cc(OCc2nn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H30N6O5/c1-23(2,3)34-22(30)28-7-6-14(11-28)29-21-19(20(24)25-13-26-21)18(27-29)12-33-17-9-15(31-4)8-16(10-17)32-5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H2,24,25,26)
InChIKeyURCJHKXDACTYIX-UHFFFAOYSA-N
XLogP3.19
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175458787
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175458762
tert-butyl 3-[4-amino-3-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 142657517
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118494285
tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 163887349
tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 175459102) is tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is COc1cc(OC)cc(OCc2nn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1.
What is the InChIKey of tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is URCJHKXDACTYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-23(2,3)34-22(30)28-7-6-14(11-28)29-21-19(20(24)25-13-26-21)18(27-29)12-33-17-9-15(31-4)8-16(10-17)32-5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H2,24,25,26).
What are the key properties of tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175459102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).