1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one

C33H34N6O3 — CID 123453360

IUPAC1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H34N6O3/c1-2-8-29(40)38-18-7-11-25(20-38)39-33-30(32(34)35-22-36-33)31(37-39)24-14-16-26(17-15-24)42-28-13-6-12-27(19-28)41-21-23-9-4-3-5-10-23/h3-6,9-10,12-17,19,22,25H,2,7-8,11,18,20-21H2,1H3,(H2,34,35,36)
InChIKeyPQTCANDUSGBWQU-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.41
Rot. Bonds9

About 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one

1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 123453360) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one
PubChem CID123453360
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H34N6O3/c1-2-8-29(40)38-18-7-11-25(20-38)39-33-30(32(34)35-22-36-33)31(37-39)24-14-16-26(17-15-24)42-28-13-6-12-27(19-28)41-21-23-9-4-3-5-10-23/h3-6,9-10,12-17,19,22,25H,2,7-8,11,18,20-21H2,1H3,(H2,34,35,36)
InChIKeyPQTCANDUSGBWQU-UHFFFAOYSA-N
XLogP6.41
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
CID 118217319
(3R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 145124755
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
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 122432644
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-3-en-1-one
CID 78319034
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 169098733
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(diethylaminomethyl)prop-2-en-1-one
CID 174238224
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
CID 122597709

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one (CID 123453360) is 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5ccccc5)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is PQTCANDUSGBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-2-8-29(40)38-18-7-11-25(20-38)39-33-30(32(34)35-22-36-33)31(37-39)24-14-16-26(17-15-24)42-28-13-6-12-27(19-28)41-21-23-9-4-3-5-10-23/h3-6,9-10,12-17,19,22,25H,2,7-8,11,18,20-21H2,1H3,(H2,34,35,36).
What are the key properties of 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one?
1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 562.67 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 123453360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).