N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide

C27H30N6O2 — CID 158761661

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide
SMILESCOCc1cc(CNC(=O)c2ccccc2C)ccc1-c1nn(C2CCCC2)c2ncnc(N)c12
InChIInChI=1S/C27H30N6O2/c1-17-7-3-6-10-21(17)27(34)29-14-18-11-12-22(19(13-18)15-35-2)24-23-25(28)30-16-31-26(23)33(32-24)20-8-4-5-9-20/h3,6-7,10-13,16,20H,4-5,8-9,14-15H2,1-2H3,(H,29,34)(H2,28,30,31)
InChIKeyHUQGITWOBQCJLG-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.58
Rot. Bonds7

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide (PubChem CID 158761661) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide
PubChem CID158761661
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide
SMILESCOCc1cc(CNC(=O)c2ccccc2C)ccc1-c1nn(C2CCCC2)c2ncnc(N)c12
InChIInChI=1S/C27H30N6O2/c1-17-7-3-6-10-21(17)27(34)29-14-18-11-12-22(19(13-18)15-35-2)24-23-25(28)30-16-31-26(23)33(32-24)20-8-4-5-9-20/h3,6-7,10-13,16,20H,4-5,8-9,14-15H2,1-2H3,(H,29,34)(H2,28,30,31)
InChIKeyHUQGITWOBQCJLG-UHFFFAOYSA-N
XLogP4.58
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[[6-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-pyridinyl]methyl]-2-methylbenzamide
CID 157350956
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291
N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118297
N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 160864718
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
CID 129118305
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide (CID 158761661) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide is COCc1cc(CNC(=O)c2ccccc2C)ccc1-c1nn(C2CCCC2)c2ncnc(N)c12.
What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide?
The InChIKey is HUQGITWOBQCJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17-7-3-6-10-21(17)27(34)29-14-18-11-12-22(19(13-18)15-35-2)24-23-25(28)30-16-31-26(23)33(32-24)20-8-4-5-9-20/h3,6-7,10-13,16,20H,4-5,8-9,14-15H2,1-2H3,(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)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide has a molecular weight of 470.58 g/mol, XLogP of 4.58, 7 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)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 158761661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).