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

C35H43FN8O3 — CID 155345230

IUPACtert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(N3CC[C@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)[C@H](F)C3)CC2)C1
InChIInChI=1S/C35H43FN8O3/c1-35(2,3)47-34(45)43-19-25(20-43)41-16-13-24(14-17-41)42-18-15-29(28(36)21-42)44-33-30(32(37)38-22-39-33)31(40-44)23-9-11-27(12-10-23)46-26-7-5-4-6-8-26/h4-12,22,24-25,28-29H,13-21H2,1-3H3,(H2,37,38,39)/t28-,29+/m1/s1
InChIKeyFQDPZOLYWJQEGJ-WDYNHAJCSA-N
MW642.78 g/mol
LogP5.54
Rot. Bonds6

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

tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 155345230) has the molecular formula C35H43FN8O3 and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID155345230
Molecular FormulaC35H43FN8O3
Molecular Weight642.78 g/mol
Exact Mass642.34
IUPAC Nametert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(N3CC[C@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)[C@H](F)C3)CC2)C1
InChIInChI=1S/C35H43FN8O3/c1-35(2,3)47-34(45)43-19-25(20-43)41-16-13-24(14-17-41)42-18-15-29(28(36)21-42)44-33-30(32(37)38-22-39-33)31(40-44)23-9-11-27(12-10-23)46-26-7-5-4-6-8-26/h4-12,22,24-25,28-29H,13-21H2,1-3H3,(H2,37,38,39)/t28-,29+/m1/s1
InChIKeyFQDPZOLYWJQEGJ-WDYNHAJCSA-N
XLogP5.54
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 155345230) is tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(N3CC[C@H](n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)[C@H](F)C3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is FQDPZOLYWJQEGJ-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H43FN8O3/c1-35(2,3)47-34(45)43-19-25(20-43)41-16-13-24(14-17-41)42-18-15-29(28(36)21-42)44-33-30(32(37)38-22-39-33)31(40-44)23-9-11-27(12-10-23)46-26-7-5-4-6-8-26/h4-12,22,24-25,28-29H,13-21H2,1-3H3,(H2,37,38,39)/t28-,29+/m1/s1.
What are the key properties of tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 5.54, 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-[(3R,4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155345230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).