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

C30H34FN7O3 — CID 167278582

IUPACtert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)[C@@H](F)C2)C1
InChIInChI=1S/C30H34FN7O3/c1-30(2,3)41-29(39)37-15-20(16-37)36-14-13-24(23(31)17-36)38-28-25(27(32)33-18-34-28)26(35-38)19-9-11-22(12-10-19)40-21-7-5-4-6-8-21/h4-12,18,20,23-24H,13-17H2,1-3H3,(H2,32,33,34)/t23-,24?/m0/s1
InChIKeyZVKFXWPNCBIDLK-UXMRNZNESA-N
MW559.65 g/mol
LogP5.07
Rot. Bonds5

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

tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate (PubChem CID 167278582) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
PubChem CID167278582
Molecular FormulaC30H34FN7O3
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Nametert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)[C@@H](F)C2)C1
InChIInChI=1S/C30H34FN7O3/c1-30(2,3)41-29(39)37-15-20(16-37)36-14-13-24(23(31)17-36)38-28-25(27(32)33-18-34-28)26(35-38)19-9-11-22(12-10-19)40-21-7-5-4-6-8-21/h4-12,18,20,23-24H,13-17H2,1-3H3,(H2,32,33,34)/t23-,24?/m0/s1
InChIKeyZVKFXWPNCBIDLK-UXMRNZNESA-N
XLogP5.07
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
1-[(3S,4R)-1-[1-(azetidin-3-yl)azetidin-3-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345305
tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 162434016
1-[(3S)-1-[1-(azetidin-3-yl)piperidin-4-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155358045
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 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate
CID 155345461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate (CID 167278582) is tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)[C@@H](F)C2)C1.
What is the InChIKey of tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is ZVKFXWPNCBIDLK-UXMRNZNESA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-30(2,3)41-29(39)37-15-20(16-37)36-14-13-24(23(31)17-36)38-28-25(27(32)33-18-34-28)26(35-38)19-9-11-22(12-10-19)40-21-7-5-4-6-8-21/h4-12,18,20,23-24H,13-17H2,1-3H3,(H2,32,33,34)/t23-,24?/m0/s1.
What are the key properties of tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167278582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).