N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide

C17H16BrN5O2 — CID 163540950

IUPACN-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide
SMILESC=[N+]([O-])/C=C\C=C(/C)CNc1cc(-c2ccco2)nc2c(Br)cnn12
InChIInChI=1S/C17H16BrN5O2/c1-12(5-3-7-22(2)24)10-19-16-9-14(15-6-4-8-25-15)21-17-13(18)11-20-23(16)17/h3-9,11,19H,2,10H2,1H3/b7-3-,12-5+
InChIKeyFBAVRWLXUIQSND-GJOIUKJWSA-N
MW402.25 g/mol
LogP3.83
Rot. Bonds6

About N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide

N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide (PubChem CID 163540950) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide.

Molecular Properties

Compound NameN-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide
PubChem CID163540950
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC NameN-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide
SMILESC=[N+]([O-])/C=C\C=C(/C)CNc1cc(-c2ccco2)nc2c(Br)cnn12
InChIInChI=1S/C17H16BrN5O2/c1-12(5-3-7-22(2)24)10-19-16-9-14(15-6-4-8-25-15)21-17-13(18)11-20-23(16)17/h3-9,11,19H,2,10H2,1H3/b7-3-,12-5+
InChIKeyFBAVRWLXUIQSND-GJOIUKJWSA-N
XLogP3.83
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-yl N-[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 10363582
CID 89023491
CID 89023491
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
CID 21067728
CID 70806434
CID 70806434
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
CID 58828967
3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89365469
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 21066270
N'-[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylpropane-1,3-diamine
CID 70843397
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
CID 143440963
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
CID 143090193
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide
CID 142871456

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide?
The IUPAC name of N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide (CID 163540950) is N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide.
What is the SMILES notation for N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide?
The canonical SMILES for N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide is C=[N+]([O-])/C=C\C=C(/C)CNc1cc(-c2ccco2)nc2c(Br)cnn12.
What is the InChIKey of N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide?
The InChIKey is FBAVRWLXUIQSND-GJOIUKJWSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c1-12(5-3-7-22(2)24)10-19-16-9-14(15-6-4-8-25-15)21-17-13(18)11-20-23(16)17/h3-9,11,19H,2,10H2,1H3/b7-3-,12-5+.
What are the key properties of N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide?
N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide has a molecular weight of 402.25 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide is sourced from PubChem (CID 163540950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).