2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone

C23H24N6O3 — CID 135334476

IUPAC2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
SMILESCCOc1ccc2cc(-c3nn(CC(=O)N4CCOCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H24N6O3/c1-2-32-18-6-5-15-11-17(4-3-16(15)12-18)21-20-22(24)25-14-26-23(20)29(27-21)13-19(30)28-7-9-31-10-8-28/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,24,25,26)
InChIKeyBNKSOMZUHDZTOZ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.49
Rot. Bonds5

About 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone

2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 135334476) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
PubChem CID135334476
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
SMILESCCOc1ccc2cc(-c3nn(CC(=O)N4CCOCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H24N6O3/c1-2-32-18-6-5-15-11-17(4-3-16(15)12-18)21-20-22(24)25-14-26-23(20)29(27-21)13-19(30)28-7-9-31-10-8-28/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,24,25,26)
InChIKeyBNKSOMZUHDZTOZ-UHFFFAOYSA-N
XLogP2.49
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ibrutinib
CID 24821094
Atuzabrutinib
CID 73438222
3-(6-ethoxynaphthalen-2-yl)-1-((1-methylpiperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56963908
Ibrutinib N-desacryloyl impurity
CID 58223272
Ibrutinib Racemate
CID 16126651
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
Ibrutinib, (S)-
CID 24821023
3-(6-Ethoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346432
Bkidc-1553
CID 122442455
3-(6-Methoxynaphthalen-2-Yl)-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49850407
3-(6-Ethoxynaphthalen-2-Yl)-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49850435
3-(6-Allyloxy-2-naphthyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344793

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone (CID 135334476) is 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone is CCOc1ccc2cc(-c3nn(CC(=O)N4CCOCC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is BNKSOMZUHDZTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-2-32-18-6-5-15-11-17(4-3-16(15)12-18)21-20-22(24)25-14-26-23(20)29(27-21)13-19(30)28-7-9-31-10-8-28/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,24,25,26).
What are the key properties of 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone?
2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 432.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 135334476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).