6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid

C21H28Cl2N4O2 — CID 162750139

IUPAC6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid
SMILESCC.CCCCCCNc1cc(-c2cn[nH]c2)c2cc(Cl)cc(Cl)c2n1.O=CO
InChIInChI=1S/C18H20Cl2N4.C2H6.CH2O2/c1-2-3-4-5-6-21-17-9-14(12-10-22-23-11-12)15-7-13(19)8-16(20)18(15)24-17;1-2;2-1-3/h7-11H,2-6H2,1H3,(H,21,24)(H,22,23);1-2H3;1H,(H,2,3)
InChIKeyGWWVNZRLGJDLAD-UHFFFAOYSA-N
MW439.39 g/mol
LogP6.65
Rot. Bonds7

About 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid

6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid (PubChem CID 162750139) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid.

Molecular Properties

Compound Name6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid
PubChem CID162750139
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid
SMILESCC.CCCCCCNc1cc(-c2cn[nH]c2)c2cc(Cl)cc(Cl)c2n1.O=CO
InChIInChI=1S/C18H20Cl2N4.C2H6.CH2O2/c1-2-3-4-5-6-21-17-9-14(12-10-22-23-11-12)15-7-13(19)8-16(20)18(15)24-17;1-2;2-1-3/h7-11H,2-6H2,1H3,(H,21,24)(H,22,23);1-2H3;1H,(H,2,3)
InChIKeyGWWVNZRLGJDLAD-UHFFFAOYSA-N
XLogP6.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid
CID 162750502
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
4-N-dodecyl-6-methoxypyrimidine-2,4-diamine
CID 91378772
6-methoxy-4-N-nonylpyrimidine-2,4-diamine
CID 91451166
6-methoxy-4-N-nonadecylpyrimidine-2,4-diamine
CID 91279272
2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid
CID 162750490
6-butoxy-4-N-dodecylpyrimidine-2,4-diamine
CID 91022427
7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
CID 162750984
6-methoxy-2-methyl-N-octylpyrimidin-4-amine
CID 113337456
4-(hexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956727
2-chloro-N-octyl-6-propylpyrimidin-4-amine
CID 82460778
6-ethoxy-4-N-pentylpyrimidine-2,4-diamine
CID 91405018

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid?
The IUPAC name of 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid (CID 162750139) is 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid.
What is the SMILES notation for 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid?
The canonical SMILES for 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid is CC.CCCCCCNc1cc(-c2cn[nH]c2)c2cc(Cl)cc(Cl)c2n1.O=CO.
What is the InChIKey of 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid?
The InChIKey is GWWVNZRLGJDLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4.C2H6.CH2O2/c1-2-3-4-5-6-21-17-9-14(12-10-22-23-11-12)15-7-13(19)8-16(20)18(15)24-17;1-2;2-1-3/h7-11H,2-6H2,1H3,(H,21,24)(H,22,23);1-2H3;1H,(H,2,3).
What are the key properties of 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid?
6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid has a molecular weight of 439.39 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid is sourced from PubChem (CID 162750139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).