tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate

C29H29N7O3 — CID 155345461

IUPACtert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(-n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)C1
InChIInChI=1S/C29H29N7O3/c1-29(2,3)39-28(37)35-16-21(17-35)34-14-13-20(15-34)36-27-24(26(30)31-18-32-27)25(33-36)19-9-11-23(12-10-19)38-22-7-5-4-6-8-22/h4-15,18,21H,16-17H2,1-3H3,(H2,30,31,32)
InChIKeyPWPCFSMDIUSXFS-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate (PubChem CID 155345461) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate
PubChem CID155345461
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Nametert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(-n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)C1
InChIInChI=1S/C29H29N7O3/c1-29(2,3)39-28(37)35-16-21(17-35)34-14-13-20(15-34)36-27-24(26(30)31-18-32-27)25(33-36)19-9-11-23(12-10-19)38-22-7-5-4-6-8-22/h4-15,18,21H,16-17H2,1-3H3,(H2,30,31,32)
InChIKeyPWPCFSMDIUSXFS-UHFFFAOYSA-N
XLogP5.45
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate (CID 155345461) is tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ccc(-n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate?
The InChIKey is PWPCFSMDIUSXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-29(2,3)39-28(37)35-16-21(17-35)34-14-13-20(15-34)36-27-24(26(30)31-18-32-27)25(33-36)19-9-11-23(12-10-19)38-22-7-5-4-6-8-22/h4-15,18,21H,16-17H2,1-3H3,(H2,30,31,32).
What are the key properties of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate has a molecular weight of 523.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).