3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

C48H47N11O3 — CID 58223316

IUPAC3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
SMILESNc1ccnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C48H47N11O3/c49-40-23-25-51-47-42(40)44(32-15-19-38(20-16-32)61-36-11-3-1-4-12-36)54-58(47)34-9-7-26-56(29-34)28-24-41(60)57-27-8-10-35(30-57)59-48-43(46(50)52-31-53-48)45(55-59)33-17-21-39(22-18-33)62-37-13-5-2-6-14-37/h1-6,11-23,25,31,34-35H,7-10,24,26-30H2,(H2,49,51)(H2,50,52,53)/t34?,35-/m1/s1
InChIKeyDDZKXNZUIMSJMR-ICBMVRCQSA-N
MW825.98 g/mol
LogP8.54
Rot. Bonds11

About 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 58223316) has the molecular formula C48H47N11O3 and a molecular weight of 825.98 g/mol. Its IUPAC name is 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID58223316
Molecular FormulaC48H47N11O3
Molecular Weight825.98 g/mol
Exact Mass825.39
IUPAC Name3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
SMILESNc1ccnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C48H47N11O3/c49-40-23-25-51-47-42(40)44(32-15-19-38(20-16-32)61-36-11-3-1-4-12-36)54-58(47)34-9-7-26-56(29-34)28-24-41(60)57-27-8-10-35(30-57)59-48-43(46(50)52-31-53-48)45(55-59)33-17-21-39(22-18-33)62-37-13-5-2-6-14-37/h1-6,11-23,25,31,34-35H,7-10,24,26-30H2,(H2,49,51)(H2,50,52,53)/t34?,35-/m1/s1
InChIKeyDDZKXNZUIMSJMR-ICBMVRCQSA-N
XLogP8.54
TPSA168.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (CID 58223316) is 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one is Nc1ccnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DDZKXNZUIMSJMR-ICBMVRCQSA-N. The full InChI is InChI=1S/C48H47N11O3/c49-40-23-25-51-47-42(40)44(32-15-19-38(20-16-32)61-36-11-3-1-4-12-36)54-58(47)34-9-7-26-56(29-34)28-24-41(60)57-27-8-10-35(30-57)59-48-43(46(50)52-31-53-48)45(55-59)33-17-21-39(22-18-33)62-37-13-5-2-6-14-37/h1-6,11-23,25,31,34-35H,7-10,24,26-30H2,(H2,49,51)(H2,50,52,53)/t34?,35-/m1/s1.
What are the key properties of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 825.98 g/mol, XLogP of 8.54, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).