N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

C25H27N7O2 — CID 118579141

IUPACN-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1cccc(-c2nn([C@@H]3CCCNC3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H27N7O2/c1-34-20-10-3-2-9-19(20)25(33)28-13-16-6-4-7-17(12-16)22-21-23(26)29-15-30-24(21)32(31-22)18-8-5-11-27-14-18/h2-4,6-7,9-10,12,15,18,27H,5,8,11,13-14H2,1H3,(H,28,33)(H2,26,29,30)/t18-/m1/s1
InChIKeyZROSWQISADBKBG-GOSISDBHSA-N
MW457.54 g/mol
LogP2.94
Rot. Bonds6

About N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 118579141) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID118579141
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1cccc(-c2nn([C@@H]3CCCNC3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H27N7O2/c1-34-20-10-3-2-9-19(20)25(33)28-13-16-6-4-7-17(12-16)22-21-23(26)29-15-30-24(21)32(31-22)18-8-5-11-27-14-18/h2-4,6-7,9-10,12,15,18,27H,5,8,11,13-14H2,1H3,(H,28,33)(H2,26,29,30)/t18-/m1/s1
InChIKeyZROSWQISADBKBG-GOSISDBHSA-N
XLogP2.94
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzamide
CID 118579328
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)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 129121213
N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118584274
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 118579148
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 118579141) is N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1cccc(-c2nn([C@@H]3CCCNC3)c3ncnc(N)c23)c1.
What is the InChIKey of N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is ZROSWQISADBKBG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-34-20-10-3-2-9-19(20)25(33)28-13-16-6-4-7-17(12-16)22-21-23(26)29-15-30-24(21)32(31-22)18-8-5-11-27-14-18/h2-4,6-7,9-10,12,15,18,27H,5,8,11,13-14H2,1H3,(H,28,33)(H2,26,29,30)/t18-/m1/s1.
What are the key properties of N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 457.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 118579141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).