[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol

C22H25FN4O — CID 10317643

IUPAC[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol
SMILESCC1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIInChI=1S/C22H25FN4O/c1-15-13-27(10-9-26(15)2)19-6-4-18(5-7-19)25-22-16(14-28)12-24-21-8-3-17(23)11-20(21)22/h3-8,11-12,15,28H,9-10,13-14H2,1-2H3,(H,24,25)
InChIKeyRLNXYUWOYNTOTQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.75
Rot. Bonds4

About [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol

[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol (PubChem CID 10317643) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol.

Molecular Properties

Compound Name[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol
PubChem CID10317643
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol
SMILESCC1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIInChI=1S/C22H25FN4O/c1-15-13-27(10-9-26(15)2)19-6-4-18(5-7-19)25-22-16(14-28)12-24-21-8-3-17(23)11-20(21)22/h3-8,11-12,15,28H,9-10,13-14H2,1-2H3,(H,24,25)
InChIKeyRLNXYUWOYNTOTQ-UHFFFAOYSA-N
XLogP3.75
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol?
The IUPAC name of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol (CID 10317643) is [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol.
What is the SMILES notation for [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol?
The canonical SMILES for [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol is CC1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C.
What is the InChIKey of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol?
The InChIKey is RLNXYUWOYNTOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-15-13-27(10-9-26(15)2)19-6-4-18(5-7-19)25-22-16(14-28)12-24-21-8-3-17(23)11-20(21)22/h3-8,11-12,15,28H,9-10,13-14H2,1-2H3,(H,24,25).
What are the key properties of [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol?
[4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol has a molecular weight of 380.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dimethylpiperazin-1-yl)anilino]-6-fluoroquinolin-3-yl]methanol is sourced from PubChem (CID 10317643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).