N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide

C47H40F3N11O4 — CID 91099644

IUPACN-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide
SMILESO=C(CN(c1ccc(N2CCOCC2)nc1)c1ccn2ncc(-c3cccc(C(F)(F)F)c3)c2n1)Nc1cccc(-c2cnn3ccc(NC(Cc4ccccc4)C4=COCO4)nc23)c1
InChIInChI=1S/C47H40F3N11O4/c48-47(49,50)34-10-4-8-32(23-34)37-26-53-61-17-15-43(57-46(37)61)59(36-12-13-42(51-25-36)58-18-20-63-21-19-58)28-44(62)54-35-11-5-9-33(24-35)38-27-52-60-16-14-41(56-45(38)60)55-39(40-29-64-30-65-40)22-31-6-2-1-3-7-31/h1-17,23-27,29,39H,18-22,28,30H2,(H,54,62)(H,55,56)
InChIKeyAGTWRZPEOVQLMN-UHFFFAOYSA-N
MW879.90 g/mol
LogP8.00
Rot. Bonds13

About N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide

N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide (PubChem CID 91099644) has the molecular formula C47H40F3N11O4 and a molecular weight of 879.90 g/mol. Its IUPAC name is N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide.

Molecular Properties

Compound NameN-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide
PubChem CID91099644
Molecular FormulaC47H40F3N11O4
Molecular Weight879.90 g/mol
Exact Mass879.32
IUPAC NameN-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide
SMILESO=C(CN(c1ccc(N2CCOCC2)nc1)c1ccn2ncc(-c3cccc(C(F)(F)F)c3)c2n1)Nc1cccc(-c2cnn3ccc(NC(Cc4ccccc4)C4=COCO4)nc23)c1
InChIInChI=1S/C47H40F3N11O4/c48-47(49,50)34-10-4-8-32(23-34)37-26-53-61-17-15-43(57-46(37)61)59(36-12-13-42(51-25-36)58-18-20-63-21-19-58)28-44(62)54-35-11-5-9-33(24-35)38-27-52-60-16-14-41(56-45(38)60)55-39(40-29-64-30-65-40)22-31-6-2-1-3-7-31/h1-17,23-27,29,39H,18-22,28,30H2,(H,54,62)(H,55,56)
InChIKeyAGTWRZPEOVQLMN-UHFFFAOYSA-N
XLogP8.00
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.90
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide with MolForge

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Related Compounds

N-[3-(7-{1-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387891
N-(tetrahydrofuran-2-ylmethyl)-4-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)piperidine-1-carboxamide
CID 57388123
1-[3-[7-[1-(1-Morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 57384889
1-(6-Morpholin-4-ylpyridin-3-yl)-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424547
1-(6-morpholin-4-ylpyridin-3-yl)-3-[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424562
1-[4-[4-(3-Oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 66589121
1-(6-Morpholin-4-yl-3-pyridinyl)-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 76529979
N-(oxolan-2-ylmethyl)-4-[4-[3-[3-[1-(2,2,2-trifluoroethylamino)ethenylamino]phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
CID 144409003
[4-[4-[3-[3-[1-(2,2-Difluoropropylamino)ethenylamino]phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 144409070
N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-ylpyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 159007680
N-[3-(difluoromethyl)-1-[4-[3-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]propyl]phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161745385
3-[4-[3-[1-[4-[5-(Difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166733883

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide?
The IUPAC name of N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide (CID 91099644) is N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide.
What is the SMILES notation for N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide?
The canonical SMILES for N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide is O=C(CN(c1ccc(N2CCOCC2)nc1)c1ccn2ncc(-c3cccc(C(F)(F)F)c3)c2n1)Nc1cccc(-c2cnn3ccc(NC(Cc4ccccc4)C4=COCO4)nc23)c1.
What is the InChIKey of N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide?
The InChIKey is AGTWRZPEOVQLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F3N11O4/c48-47(49,50)34-10-4-8-32(23-34)37-26-53-61-17-15-43(57-46(37)61)59(36-12-13-42(51-25-36)58-18-20-63-21-19-58)28-44(62)54-35-11-5-9-33(24-35)38-27-52-60-16-14-41(56-45(38)60)55-39(40-29-64-30-65-40)22-31-6-2-1-3-7-31/h1-17,23-27,29,39H,18-22,28,30H2,(H,54,62)(H,55,56).
What are the key properties of N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide?
N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide has a molecular weight of 879.90 g/mol, XLogP of 8.00, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-2-[(6-morpholin-4-yl-3-pyridinyl)-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]acetamide is sourced from PubChem (CID 91099644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).