N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

C30H29N7O2 — CID 162653548

IUPACN-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
InChIInChI=1S/C30H29N7O2/c1-19-4-11-23(34-30(38)22-7-5-20(6-8-22)17-37-14-2-3-15-37)16-25(19)39-24-12-9-21(10-13-24)27-26-28(31)32-18-33-29(26)36-35-27/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36)
InChIKeyVJKUBQCJXOSGMU-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.55
Rot. Bonds7

About N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 162653548) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID162653548
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC NameN-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
InChIInChI=1S/C30H29N7O2/c1-19-4-11-23(34-30(38)22-7-5-20(6-8-22)17-37-14-2-3-15-37)16-25(19)39-24-12-9-21(10-13-24)27-26-28(31)32-18-33-29(26)36-35-27/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36)
InChIKeyVJKUBQCJXOSGMU-UHFFFAOYSA-N
XLogP5.55
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide 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

3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
7-(3-Acrylamido phenyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 117668361
N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555613
N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555677
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556193
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556317
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556351
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 162648780
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 164618581
N-[4-[3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]acetamide
CID 164618641

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 162653548) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1.
What is the InChIKey of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is VJKUBQCJXOSGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-19-4-11-23(34-30(38)22-7-5-20(6-8-22)17-37-14-2-3-15-37)16-25(19)39-24-12-9-21(10-13-24)27-26-28(31)32-18-33-29(26)36-35-27/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36).
What are the key properties of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 519.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 162653548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).