methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C24H28FN5O2 — CID 126464061

IUPACmethyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(CN2CCN(c3ccccc3F)CC2)nc2ccccc12
InChIInChI=1S/C24H28FN5O2/c1-32-23(31)11-6-12-26-24-18-7-2-4-9-20(18)27-22(28-24)17-29-13-15-30(16-14-29)21-10-5-3-8-19(21)25/h2-5,7-10H,6,11-17H2,1H3,(H,26,27,28)
InChIKeyANMSUNNLMKOPSV-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.46
Rot. Bonds8

About methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 126464061) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID126464061
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Namemethyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(CN2CCN(c3ccccc3F)CC2)nc2ccccc12
InChIInChI=1S/C24H28FN5O2/c1-32-23(31)11-6-12-26-24-18-7-2-4-9-20(18)27-22(28-24)17-29-13-15-30(16-14-29)21-10-5-3-8-19(21)25/h2-5,7-10H,6,11-17H2,1H3,(H,26,27,28)
InChIKeyANMSUNNLMKOPSV-UHFFFAOYSA-N
XLogP3.46
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 126464061) is methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)CCCNc1nc(CN2CCN(c3ccccc3F)CC2)nc2ccccc12.
What is the InChIKey of methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is ANMSUNNLMKOPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-32-23(31)11-6-12-26-24-18-7-2-4-9-20(18)27-22(28-24)17-29-13-15-30(16-14-29)21-10-5-3-8-19(21)25/h2-5,7-10H,6,11-17H2,1H3,(H,26,27,28).
What are the key properties of methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 437.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 126464061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).