4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid

C25H27ClF3N7O4 — CID 67457854

IUPAC4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCCC(=O)O)CC3)c2)c2cc(Cl)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26ClN7O2.C2HF3O2/c24-16-6-7-19-18(14-16)21(28-23(27-19)29-22(25)26)15-3-1-4-17(13-15)31-11-9-30(10-12-31)8-2-5-20(32)33;3-2(4,5)1(6)7/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,32,33)(H4,25,26,27,28,29);(H,6,7)
InChIKeyISZRRUHHVDFOHN-UHFFFAOYSA-N
MW581.98 g/mol
LogP3.48
Rot. Bonds7

About 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid

4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67457854) has the molecular formula C25H27ClF3N7O4 and a molecular weight of 581.98 g/mol. Its IUPAC name is 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67457854
Molecular FormulaC25H27ClF3N7O4
Molecular Weight581.98 g/mol
Exact Mass581.18
IUPAC Name4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCCC(=O)O)CC3)c2)c2cc(Cl)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26ClN7O2.C2HF3O2/c24-16-6-7-19-18(14-16)21(28-23(27-19)29-22(25)26)15-3-1-4-17(13-15)31-11-9-30(10-12-31)8-2-5-20(32)33;3-2(4,5)1(6)7/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,32,33)(H4,25,26,27,28,29);(H,6,7)
InChIKeyISZRRUHHVDFOHN-UHFFFAOYSA-N
XLogP3.48
TPSA171.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.98
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 67457854) is 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1nc(-c2cccc(N3CCN(CCCC(=O)O)CC3)c2)c2cc(Cl)ccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ISZRRUHHVDFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2.C2HF3O2/c24-16-6-7-19-18(14-16)21(28-23(27-19)29-22(25)26)15-3-1-4-17(13-15)31-11-9-30(10-12-31)8-2-5-20(32)33;3-2(4,5)1(6)7/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,32,33)(H4,25,26,27,28,29);(H,6,7).
What are the key properties of 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid?
4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 581.98 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67457854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).