7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium

C26H30FN7O2 — CID 142464159

IUPAC7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F
InChIInChI=1S/C26H30FN7O2/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3
InChIKeyOJCUBBRTWJQHNZ-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.55
Rot. Bonds4

About 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium

7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium (PubChem CID 142464159) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium
PubChem CID142464159
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F
InChIInChI=1S/C26H30FN7O2/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3
InChIKeyOJCUBBRTWJQHNZ-UHFFFAOYSA-N
XLogP2.55
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
ML347
CID 44577753
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
Ker-047
CID 142464264
6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
CID 155817683
6-methoxy-3,8-dimethyl-N-(pyridin-4-ylmethyl)-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 57390415
4-[fluoro(pyridin-4-yl)methyl]-6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinoline
CID 57403377
6-[(1S)-1-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 118732961
6-[[6-(3-Methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127046732
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
The IUPAC name of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium (CID 142464159) is 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium.
What is the SMILES notation for 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
The canonical SMILES for 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium is COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)cc[n+]([O-])c2cc1F.
What is the InChIKey of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
The InChIKey is OJCUBBRTWJQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-30-9-11-32(12-10-30)18-3-6-31(7-4-18)19-15-28-26-22(16-29-33(26)17-19)20-5-8-34(35)24-14-23(27)25(36-2)13-21(20)24/h5,8,13-18H,3-4,6-7,9-12H2,1-2H3.
What are the key properties of 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium?
7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium has a molecular weight of 491.57 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxidoquinolin-1-ium is sourced from PubChem (CID 142464159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).