4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid

C23H26ClN7O2 — CID 67454241

IUPAC4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid
SMILESNC(N)=Nc1nc(-c2ccc(N3CCN(CCCC(=O)O)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C23H26ClN7O2/c24-16-5-8-19-18(14-16)21(28-23(27-19)29-22(25)26)15-3-6-17(7-4-15)31-12-10-30(11-13-31)9-1-2-20(32)33/h3-8,14H,1-2,9-13H2,(H,32,33)(H4,25,26,27,28,29)
InChIKeyUESGIUHCZYBKMV-UHFFFAOYSA-N
MW467.96 g/mol
LogP2.84
Rot. Bonds7

About 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid

4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid (PubChem CID 67454241) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid
PubChem CID67454241
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid
SMILESNC(N)=Nc1nc(-c2ccc(N3CCN(CCCC(=O)O)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C23H26ClN7O2/c24-16-5-8-19-18(14-16)21(28-23(27-19)29-22(25)26)15-3-6-17(7-4-15)31-12-10-30(11-13-31)9-1-2-20(32)33/h3-8,14H,1-2,9-13H2,(H,32,33)(H4,25,26,27,28,29)
InChIKeyUESGIUHCZYBKMV-UHFFFAOYSA-N
XLogP2.84
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid (CID 67454241) is 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid is NC(N)=Nc1nc(-c2ccc(N3CCN(CCCC(=O)O)CC3)cc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid?
The InChIKey is UESGIUHCZYBKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c24-16-5-8-19-18(14-16)21(28-23(27-19)29-22(25)26)15-3-6-17(7-4-15)31-12-10-30(11-13-31)9-1-2-20(32)33/h3-8,14H,1-2,9-13H2,(H,32,33)(H4,25,26,27,28,29).
What are the key properties of 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid?
4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid has a molecular weight of 467.96 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 67454241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).