tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C68H74N12O9 — CID 159212600

About tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159212600) has the molecular formula C68H74N12O9 and a molecular weight of 1203.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159212600
• Molecular Formula: C68H74N12O9
• Molecular Weight: 1203.41 g/mol
• Exact Mass: 1202.57
• IUPAC Name: tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@H](O)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c12
• InChI: InChI=1S/C34H36N6O4.C24H19N5O2.C10H19NO3/c1-34(2,3)44-33(41)39-18-8-11-25(20-39)40-32-29(31(35)36-22-37-32)30(38-40)24-14-16-26(17-15-24)43-28-13-7-12-27(19-28)42-21-23-9-5-4-6-10-23;25-23-21-22(28-29-24(21)27-15-26-23)17-9-11-18(12-10-17)31-20-8-4-7-19(13-20)30-14-16-5-2-1-3-6-16;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-7,9-10,12-17,19,22,25H,8,11,18,20-21H2,1-3H3,(H2,35,36,37);1-13,15H,14H2,(H3,25,26,27,28,29);8,12H,4-7H2,1-3H3/t25-;;8-/m1.0/s1
• InChIKey: KQRKDFUADJWHNH-AEYAEXITSA-N
• XLogP: 13.37
• TPSA: 266.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.41
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 159212600) is tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@H](O)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c12.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is KQRKDFUADJWHNH-AEYAEXITSA-N. The full InChI is InChI=1S/C34H36N6O4.C24H19N5O2.C10H19NO3/c1-34(2,3)44-33(41)39-18-8-11-25(20-39)40-32-29(31(35)36-22-37-32)30(38-40)24-14-16-26(17-15-24)43-28-13-7-12-27(19-28)42-21-23-9-5-4-6-10-23;25-23-21-22(28-29-24(21)27-15-26-23)17-9-11-18(12-10-17)31-20-8-4-7-19(13-20)30-14-16-5-2-1-3-6-16;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-7,9-10,12-17,19,22,25H,8,11,18,20-21H2,1-3H3,(H2,35,36,37);1-13,15H,14H2,(H3,25,26,27,28,29);8,12H,4-7H2,1-3H3/t25-;;8-/m1.0/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1203.41 g/mol, XLogP of 13.37, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159212600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).