2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde

C22H21FN6O — CID 90103964

IUPAC2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
SMILESO=CCN1CCN(c2ccc(Nc3nc4c(F)cccc4c4cn[nH]c34)cc2)CC1
InChIInChI=1S/C22H21FN6O/c23-19-3-1-2-17-18-14-24-27-21(18)22(26-20(17)19)25-15-4-6-16(7-5-15)29-10-8-28(9-11-29)12-13-30/h1-7,13-14H,8-12H2,(H,24,27)(H,25,26)
InChIKeyBCJICARHMGWOIE-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde

2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 90103964) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
PubChem CID90103964
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
SMILESO=CCN1CCN(c2ccc(Nc3nc4c(F)cccc4c4cn[nH]c34)cc2)CC1
InChIInChI=1S/C22H21FN6O/c23-19-3-1-2-17-18-14-24-27-21(18)22(26-20(17)19)25-15-4-6-16(7-5-15)29-10-8-28(9-11-29)12-13-30/h1-7,13-14H,8-12H2,(H,24,27)(H,25,26)
InChIKeyBCJICARHMGWOIE-UHFFFAOYSA-N
XLogP3.31
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-7H-pyrazolo[5,4-c][1,5]naphthyridin-6-amine
CID 71139410
5-(2-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138155
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 71139473
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 73347441
7,8-dimethoxy-N-(4-morpholin-4-ylphenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 70977016
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
2-[4-[4-[(5-methyl-7-pentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87632193
2-[4-[4-[[4-(3-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187605
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde (CID 90103964) is 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde is O=CCN1CCN(c2ccc(Nc3nc4c(F)cccc4c4cn[nH]c34)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is BCJICARHMGWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-19-3-1-2-17-18-14-24-27-21(18)22(26-20(17)19)25-15-4-6-16(7-5-15)29-10-8-28(9-11-29)12-13-30/h1-7,13-14H,8-12H2,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde?
2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 404.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-fluoro-3H-pyrazolo[3,4-c]quinolin-4-yl)amino]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 90103964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).