N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

C29H27F3N8O3S — CID 147360707

IUPACN-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(OCCN3CCOCC3)cc1)nn2-c1ccc(NC(=O)Cc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C29H27F3N8O3S/c30-29(31,32)22-16-44-24(37-22)15-23(41)36-19-3-5-20(6-4-19)40-28-25(27(33)34-17-35-28)26(38-40)18-1-7-21(8-2-18)43-14-11-39-9-12-42-13-10-39/h1-8,16-17H,9-15H2,(H,36,41)(H2,33,34,35)
InChIKeyDHEVYQGZTNGVRU-UHFFFAOYSA-N
MW624.65 g/mol
LogP4.43
Rot. Bonds9

About N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 147360707) has the molecular formula C29H27F3N8O3S and a molecular weight of 624.65 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID147360707
Molecular FormulaC29H27F3N8O3S
Molecular Weight624.65 g/mol
Exact Mass624.19
IUPAC NameN-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(OCCN3CCOCC3)cc1)nn2-c1ccc(NC(=O)Cc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C29H27F3N8O3S/c30-29(31,32)22-16-44-24(37-22)15-23(41)36-19-3-5-20(6-4-19)40-28-25(27(33)34-17-35-28)26(38-40)18-1-7-21(8-2-18)43-14-11-39-9-12-42-13-10-39/h1-8,16-17H,9-15H2,(H,36,41)(H2,33,34,35)
InChIKeyDHEVYQGZTNGVRU-UHFFFAOYSA-N
XLogP4.43
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(4-tert-butyl-1,3-thiazol-2-yl)urea
CID 132204333
1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 132204423
2-[3-(2-methoxy-1,3-thiazol-4-yl)-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 69915178
3-[4-[3-Fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694337
5-[3-[4-Amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one
CID 118494242
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16608648
2-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 49795660
4-({3-[9-(Difluoromethyl)-7-methylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzyl}oxy)benzonitrile
CID 19589837
9-(Difluoromethyl)-2-{3-[(2,4-dimethylphenoxy)methyl]phenyl}-7-methylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589892
9-(Difluoromethyl)-7-methyl-2-[(2-methylphenoxy)methyl]pyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19590182
9-(Difluoromethyl)-2-{3-[(2,4-difluorophenoxy)methyl]phenyl}-7-methylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19590197
7-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylphenoxy)methyl]-9-(trifluoromethyl)pyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19617016

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (CID 147360707) is N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is Nc1ncnc2c1c(-c1ccc(OCCN3CCOCC3)cc1)nn2-c1ccc(NC(=O)Cc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is DHEVYQGZTNGVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O3S/c30-29(31,32)22-16-44-24(37-22)15-23(41)36-19-3-5-20(6-4-19)40-28-25(27(33)34-17-35-28)26(38-40)18-1-7-21(8-2-18)43-14-11-39-9-12-42-13-10-39/h1-8,16-17H,9-15H2,(H,36,41)(H2,33,34,35).
What are the key properties of N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 624.65 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 147360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).