N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide

C26H27FN6O2 — CID 126717908

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H27FN6O2/c1-15-7-10-21(35-2)19(11-15)26(34)29-13-17-9-8-16(12-20(17)27)23-22-24(28)30-14-31-25(22)33(32-23)18-5-3-4-6-18/h7-12,14,18H,3-6,13H2,1-2H3,(H,29,34)(H2,28,30,31)
InChIKeyJYMRQJAVJMWPIC-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.58
Rot. Bonds6

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide (PubChem CID 126717908) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide
PubChem CID126717908
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H27FN6O2/c1-15-7-10-21(35-2)19(11-15)26(34)29-13-17-9-8-16(12-20(17)27)23-22-24(28)30-14-31-25(22)33(32-23)18-5-3-4-6-18/h7-12,14,18H,3-6,13H2,1-2H3,(H,29,34)(H2,28,30,31)
InChIKeyJYMRQJAVJMWPIC-UHFFFAOYSA-N
XLogP4.58
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 20817416
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CID 22346947
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CID 71015920
(Z)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 71015929

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide (CID 126717908) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide?
The InChIKey is JYMRQJAVJMWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-15-7-10-21(35-2)19(11-15)26(34)29-13-17-9-8-16(12-20(17)27)23-22-24(28)30-14-31-25(22)33(32-23)18-5-3-4-6-18/h7-12,14,18H,3-6,13H2,1-2H3,(H,29,34)(H2,28,30,31).
What are the key properties of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide has a molecular weight of 474.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]methyl]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 126717908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).