[4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C50H38N10O2 — CID 147135256

IUPAC[4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(C(O)c5ccccc5)c4n3)cc2)cc1)c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C50H38N10O2/c61-47(39-13-5-2-6-14-39)41-31-55-60-46(54-30-34-10-8-24-52-28-34)26-44(58-49(41)60)38-19-15-35(16-20-38)36-17-21-40(22-18-36)48(62)42-32-56-59-45(53-29-33-9-7-23-51-27-33)25-43(57-50(42)59)37-11-3-1-4-12-37/h1-28,31-32,47,53-54,61H,29-30H2
InChIKeyBRAOMYPMVKREJN-UHFFFAOYSA-N
MW810.92 g/mol
LogP9.10
Rot. Bonds13

About [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 147135256) has the molecular formula C50H38N10O2 and a molecular weight of 810.92 g/mol. Its IUPAC name is [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID147135256
Molecular FormulaC50H38N10O2
Molecular Weight810.92 g/mol
Exact Mass810.32
IUPAC Name[4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(C(O)c5ccccc5)c4n3)cc2)cc1)c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C50H38N10O2/c61-47(39-13-5-2-6-14-39)41-31-55-60-46(54-30-34-10-8-24-52-28-34)26-44(58-49(41)60)38-19-15-35(16-20-38)36-17-21-40(22-18-36)48(62)42-32-56-59-45(53-29-33-9-7-23-51-27-33)25-43(57-50(42)59)37-11-3-1-4-12-37/h1-28,31-32,47,53-54,61H,29-30H2
InChIKeyBRAOMYPMVKREJN-UHFFFAOYSA-N
XLogP9.10
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone 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

6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183115
WO2018148626, Example 174
CID 166595990
N1-[2-(4-ethylphenyl)-2-hydroxy-1,1-dimethylethyl]-2-fluoro-4-[6-(1-trityl-1H-4-pyrazolyl)-imidazo[1,2-a]pyridin-3-yl] benzamide
CID 23537713
1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294976
3-[4-[6-acetyl-7-amino-3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 68073997
1-[7-amino-5-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 68273419
1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 71135038
1-[7-Amino-5-(8-azabicyclo[3.2.1]octan-3-yl)-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 77261300
4-[4-[4-[5-[[3-[[4-[4-[4-[5-[(4-Fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzamide
CID 123843477
1-[7-amino-5-[(5S)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 144226131

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 147135256) is [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(C(O)c5ccccc5)c4n3)cc2)cc1)c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12.
What is the InChIKey of [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is BRAOMYPMVKREJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N10O2/c61-47(39-13-5-2-6-14-39)41-31-55-60-46(54-30-34-10-8-24-52-28-34)26-44(58-49(41)60)38-19-15-35(16-20-38)36-17-21-40(22-18-36)48(62)42-32-56-59-45(53-29-33-9-7-23-51-27-33)25-43(57-50(42)59)37-11-3-1-4-12-37/h1-28,31-32,47,53-54,61H,29-30H2.
What are the key properties of [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 810.92 g/mol, XLogP of 9.10, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[hydroxy(phenyl)methyl]-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 147135256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).