N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

C44H38F3N11O4 — CID 159007680

IUPACN-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(=O)Nc1cccc(-c2cnn3ccc(NCc4ccc5c(c4)OCO5)nc23)c1.FC(F)(F)c1cccc(-c2cnn3ccc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
InChIInChI=1S/C22H19F3N6O.C22H19N5O3/c23-22(24,25)16-3-1-2-15(12-16)18-14-27-31-7-6-19(29-21(18)31)28-17-4-5-20(26-13-17)30-8-10-32-11-9-30;1-14(28)25-17-4-2-3-16(10-17)18-12-24-27-8-7-21(26-22(18)27)23-11-15-5-6-19-20(9-15)30-13-29-19/h1-7,12-14H,8-11H2,(H,28,29);2-10,12H,11,13H2,1H3,(H,23,26)(H,25,28)
InChIKeyJSCUENISRUARMH-UHFFFAOYSA-N
MW841.86 g/mol
LogP8.09
Rot. Bonds9

About N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 159007680) has the molecular formula C44H38F3N11O4 and a molecular weight of 841.86 g/mol. Its IUPAC name is N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID159007680
Molecular FormulaC44H38F3N11O4
Molecular Weight841.86 g/mol
Exact Mass841.31
IUPAC NameN-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(=O)Nc1cccc(-c2cnn3ccc(NCc4ccc5c(c4)OCO5)nc23)c1.FC(F)(F)c1cccc(-c2cnn3ccc(Nc4ccc(N5CCOCC5)nc4)nc23)c1
InChIInChI=1S/C22H19F3N6O.C22H19N5O3/c23-22(24,25)16-3-1-2-15(12-16)18-14-27-31-7-6-19(29-21(18)31)28-17-4-5-20(26-13-17)30-8-10-32-11-9-30;1-14(28)25-17-4-2-3-16(10-17)18-12-24-27-8-7-21(26-22(18)27)23-11-15-5-6-19-20(9-15)30-13-29-19/h1-7,12-14H,8-11H2,(H,28,29);2-10,12H,11,13H2,1H3,(H,23,26)(H,25,28)
InChIKeyJSCUENISRUARMH-UHFFFAOYSA-N
XLogP8.09
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.86
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine with MolForge

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Related Compounds

US10336761, Example 294
CID 126484441
US11274108, Example 1-15
CID 137405254
1-[4-[7-Amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 49830343
2-[4-[1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol
CID 90226201
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
(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine
CID 139569424
2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 142198881
4-[3-[4-fluoro-3-[5-[[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-benzodioxol-2-yl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 145165334
3-[3-[2-[3-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethoxy]-4-methoxyphenyl]-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 156102848
2-(dimethylamino)-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethanone;N-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 157498053
2-(3,4-dimethoxyphenyl)-7-(2-methyl-4-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2-ethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-piperazin-1-yl-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 157547039
2-(3,4-dimethoxyphenyl)-7-(2-methyl-4-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;2-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(2-ethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-piperazin-1-yl-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 157606880

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 159007680) is N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is CC(=O)Nc1cccc(-c2cnn3ccc(NCc4ccc5c(c4)OCO5)nc23)c1.FC(F)(F)c1cccc(-c2cnn3ccc(Nc4ccc(N5CCOCC5)nc4)nc23)c1.
What is the InChIKey of N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is JSCUENISRUARMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O.C22H19N5O3/c23-22(24,25)16-3-1-2-15(12-16)18-14-27-31-7-6-19(29-21(18)31)28-17-4-5-20(26-13-17)30-8-10-32-11-9-30;1-14(28)25-17-4-2-3-16(10-17)18-12-24-27-8-7-21(26-22(18)27)23-11-15-5-6-19-20(9-15)30-13-29-19/h1-7,12-14H,8-11H2,(H,28,29);2-10,12H,11,13H2,1H3,(H,23,26)(H,25,28).
What are the key properties of N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 841.86 g/mol, XLogP of 8.09, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,3-benzodioxol-5-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide;N-(6-morpholin-4-yl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 159007680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).