3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide

C47H40Br2F2N12O3 — CID 142871074

IUPAC3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESFc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.O=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C26H26BrFN6O2.C21H14BrFN6O/c27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33;22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h1-8,15,17,30H,9-14,16H2,(H,29,35);1-9,11-12,24H,10H2
InChIKeyZBRHMRCMPXRGJZ-UHFFFAOYSA-N
MW1018.72 g/mol
LogP8.93
Rot. Bonds13

About 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide

3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 142871074) has the molecular formula C47H40Br2F2N12O3 and a molecular weight of 1018.72 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID142871074
Molecular FormulaC47H40Br2F2N12O3
Molecular Weight1018.72 g/mol
Exact Mass1016.17
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESFc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.O=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C26H26BrFN6O2.C21H14BrFN6O/c27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33;22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h1-8,15,17,30H,9-14,16H2,(H,29,35);1-9,11-12,24H,10H2
InChIKeyZBRHMRCMPXRGJZ-UHFFFAOYSA-N
XLogP8.93
TPSA164.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.72
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

US9555022, Example 04.33
CID 54772178
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241277
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-morpholin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241355
N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241963
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 118537120
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684549
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684643
N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684644
2,6-difluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-morpholin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537150
N-(6-(1,4-bis(4-Fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-morpholinoisonicotinamide
CID 118538680
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 21066322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 142871074) is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide is Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.O=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is ZBRHMRCMPXRGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O2.C21H14BrFN6O/c27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33;22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h1-8,15,17,30H,9-14,16H2,(H,29,35);1-9,11-12,24H,10H2.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 1018.72 g/mol, XLogP of 8.93, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 142871074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).