5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide

C50H56N14O4 — CID 175874085

IUPAC5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide
SMILESNc1nc2cc(-c3nn(CCCCC(=O)NCCCCCCCC/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C50H56N14O4/c51-46-42-45(34-22-25-39-38(29-34)59-50(53)68-39)60-63(48(42)57-31-55-46)28-13-11-18-40(65)54-26-12-6-4-2-1-3-5-10-19-41(66)62-27-14-15-35(30-62)64-49-43(47(52)56-32-58-49)44(61-64)33-20-23-37(24-21-33)67-36-16-8-7-9-17-36/h7-10,16-17,19-25,29,31-32,35H,1-6,11-15,18,26-28,30H2,(H2,53,59)(H,54,65)(H2,51,55,57)(H2,52,56,58)/b19-10+/t35-/m1/s1
InChIKeyNAQARGIOSOYCEL-OFKCIZEBSA-N
MW917.09 g/mol
LogP8.42
Rot. Bonds20

About 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide

5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide (PubChem CID 175874085) has the molecular formula C50H56N14O4 and a molecular weight of 917.09 g/mol. Its IUPAC name is 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide.

Molecular Properties

Compound Name5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide
PubChem CID175874085
Molecular FormulaC50H56N14O4
Molecular Weight917.09 g/mol
Exact Mass916.46
IUPAC Name5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide
SMILESNc1nc2cc(-c3nn(CCCCC(=O)NCCCCCCCC/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C50H56N14O4/c51-46-42-45(34-22-25-39-38(29-34)59-50(53)68-39)60-63(48(42)57-31-55-46)28-13-11-18-40(65)54-26-12-6-4-2-1-3-5-10-19-41(66)62-27-14-15-35(30-62)64-49-43(47(52)56-32-58-49)44(61-64)33-20-23-37(24-21-33)67-36-16-8-7-9-17-36/h7-10,16-17,19-25,29,31-32,35H,1-6,11-15,18,26-28,30H2,(H2,53,59)(H,54,65)(H2,51,55,57)(H2,52,56,58)/b19-10+/t35-/m1/s1
InChIKeyNAQARGIOSOYCEL-OFKCIZEBSA-N
XLogP8.42
TPSA249.93 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.09
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide?
The IUPAC name of 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide (CID 175874085) is 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide.
What is the SMILES notation for 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide?
The canonical SMILES for 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide is Nc1nc2cc(-c3nn(CCCCC(=O)NCCCCCCCC/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide?
The InChIKey is NAQARGIOSOYCEL-OFKCIZEBSA-N. The full InChI is InChI=1S/C50H56N14O4/c51-46-42-45(34-22-25-39-38(29-34)59-50(53)68-39)60-63(48(42)57-31-55-46)28-13-11-18-40(65)54-26-12-6-4-2-1-3-5-10-19-41(66)62-27-14-15-35(30-62)64-49-43(47(52)56-32-58-49)44(61-64)33-20-23-37(24-21-33)67-36-16-8-7-9-17-36/h7-10,16-17,19-25,29,31-32,35H,1-6,11-15,18,26-28,30H2,(H2,53,59)(H,54,65)(H2,51,55,57)(H2,52,56,58)/b19-10+/t35-/m1/s1.
What are the key properties of 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide?
5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide has a molecular weight of 917.09 g/mol, XLogP of 8.42, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-11-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-11-oxoundec-9-enyl]pentanamide is sourced from PubChem (CID 175874085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).