3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C44H44Br2N12O3+2 — CID 157231732

IUPAC3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1N1CCCC1.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1N1CCOCC1
InChIInChI=1S/C22H22BrN6O2.C22H22BrN6O/c23-18-14-25-29-20(12-19(26-22(18)29)17-4-2-1-3-5-17)24-13-16-6-7-21(28(30)15-16)27-8-10-31-11-9-27;23-18-14-25-29-20(12-19(26-22(18)29)17-6-2-1-3-7-17)24-13-16-8-9-21(28(30)15-16)27-10-4-5-11-27/h1-7,12,14-15,24,30H,8-11,13H2;1-3,6-9,12,14-15,24,30H,4-5,10-11,13H2/q2*+1
InChIKeyHLRLMCIOVSENPN-UHFFFAOYSA-N
MW948.72 g/mol
LogP7.03
Rot. Bonds10

About 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157231732) has the molecular formula C44H44Br2N12O3+2 and a molecular weight of 948.72 g/mol. Its IUPAC name is 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID157231732
Molecular FormulaC44H44Br2N12O3+2
Molecular Weight948.72 g/mol
Exact Mass946.20
IUPAC Name3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1N1CCCC1.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1N1CCOCC1
InChIInChI=1S/C22H22BrN6O2.C22H22BrN6O/c23-18-14-25-29-20(12-19(26-22(18)29)17-4-2-1-3-5-17)24-13-16-6-7-21(28(30)15-16)27-8-10-31-11-9-27;23-18-14-25-29-20(12-19(26-22(18)29)17-6-2-1-3-7-17)24-13-16-8-9-21(28(30)15-16)27-10-4-5-11-27/h1-7,12,14-15,24,30H,8-11,13H2;1-3,6-9,12,14-15,24,30H,4-5,10-11,13H2/q2*+1
InChIKeyHLRLMCIOVSENPN-UHFFFAOYSA-N
XLogP7.03
TPSA148.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.72
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

1-methoxy-3-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1Hpyrazolo[3,4-d]pyrimidin-6-yl}phenyl)urea
CID 44604825
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805
(2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
CID 118032959
4-[5-(5-Phenylpyrazol-1-yl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 162379169
US20240018151, Example 19
CID 163266571
US20240018151, Example 3
CID 163266583
US20240018151, Example 18
CID 163266629
4-[5-[3-(5-Fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921856
4-(5-(3-(5,5-difluoropiperidin-3-yl)-1H-pyrazol-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 177778936
4-[5-(3-Phenylpiperazin-1-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 162379249
4-[5-(2-Benzyl-3-pyridinyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168922175
3-[6-[[(1S)-1-(4-fluorophenyl)butyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268953

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157231732) is 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1N1CCCC1.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1N1CCOCC1.
What is the InChIKey of 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HLRLMCIOVSENPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN6O2.C22H22BrN6O/c23-18-14-25-29-20(12-19(26-22(18)29)17-4-2-1-3-5-17)24-13-16-6-7-21(28(30)15-16)27-8-10-31-11-9-27;23-18-14-25-29-20(12-19(26-22(18)29)17-6-2-1-3-7-17)24-13-16-8-9-21(28(30)15-16)27-10-4-5-11-27/h1-7,12,14-15,24,30H,8-11,13H2;1-3,6-9,12,14-15,24,30H,4-5,10-11,13H2/q2*+1.
What are the key properties of 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 948.72 g/mol, XLogP of 7.03, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).