6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

C26H30N6O3 — CID 91555178

IUPAC6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(-c2nc(N)c3c(OCCN4CCCOCC4)n[nH]c3n2)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N6O3/c1-18-16-20(8-9-21(18)35-17-19-6-3-2-4-7-19)24-28-23(27)22-25(29-24)30-31-26(22)34-15-12-32-10-5-13-33-14-11-32/h2-4,6-9,16H,5,10-15,17H2,1H3,(H3,27,28,29,30,31)
InChIKeyQSRFIOKRQPBVDO-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.59
Rot. Bonds8

About 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 91555178) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID91555178
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(-c2nc(N)c3c(OCCN4CCCOCC4)n[nH]c3n2)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N6O3/c1-18-16-20(8-9-21(18)35-17-19-6-3-2-4-7-19)24-28-23(27)22-25(29-24)30-31-26(22)34-15-12-32-10-5-13-33-14-11-32/h2-4,6-9,16H,5,10-15,17H2,1H3,(H3,27,28,29,30,31)
InChIKeyQSRFIOKRQPBVDO-UHFFFAOYSA-N
XLogP3.59
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-methyl-4-(2-morpholin-4-ylethoxy)phenyl]benzoic acid
CID 166265933
4-[2-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]ethyl]morpholine
CID 3070778
4-[2-[2,4-bis(phenylmethoxy)phenoxy]ethyl]morpholine
CID 130178723
3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 67020626
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(1,4-oxazepan-4-yl)ethoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 141254248
3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11525759
ethane;4-[2-(2-methylphenoxy)ethyl]morpholine
CID 144752549
ethyl 3-[3-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]phenyl]propanoate
CID 23136279
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-phenylmethoxybenzamide
CID 141436173
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697987

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 91555178) is 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc(-c2nc(N)c3c(OCCN4CCCOCC4)n[nH]c3n2)ccc1OCc1ccccc1.
What is the InChIKey of 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QSRFIOKRQPBVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-16-20(8-9-21(18)35-17-19-6-3-2-4-7-19)24-28-23(27)22-25(29-24)30-31-26(22)34-15-12-32-10-5-13-33-14-11-32/h2-4,6-9,16H,5,10-15,17H2,1H3,(H3,27,28,29,30,31).
What are the key properties of 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine?
6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 474.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-4-phenylmethoxyphenyl)-3-[2-(1,4-oxazepan-4-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91555178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).