(2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate

C25H25ClF3N7O3 — CID 87408101

IUPAC(2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCCC(=O)OC(=O)C(F)(F)F)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C25H25ClF3N7O3/c26-16-6-7-19-18(14-16)21(33-24(32-19)34-23(30)31)15-3-1-4-17(13-15)36-11-9-35(10-12-36)8-2-5-20(37)39-22(38)25(27,28)29/h1,3-4,6-7,13-14H,2,5,8-12H2,(H4,30,31,32,33,34)
InChIKeyZJBFGMXRBXXXNG-UHFFFAOYSA-N
MW563.97 g/mol
LogP3.39
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate

(2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate (PubChem CID 87408101) has the molecular formula C25H25ClF3N7O3 and a molecular weight of 563.97 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate
PubChem CID87408101
Molecular FormulaC25H25ClF3N7O3
Molecular Weight563.97 g/mol
Exact Mass563.17
IUPAC Name(2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCCC(=O)OC(=O)C(F)(F)F)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C25H25ClF3N7O3/c26-16-6-7-19-18(14-16)21(33-24(32-19)34-23(30)31)15-3-1-4-17(13-15)36-11-9-35(10-12-36)8-2-5-20(37)39-22(38)25(27,28)29/h1,3-4,6-7,13-14H,2,5,8-12H2,(H4,30,31,32,33,34)
InChIKeyZJBFGMXRBXXXNG-UHFFFAOYSA-N
XLogP3.39
TPSA140.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.97
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate (CID 87408101) is (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate is NC(N)=Nc1nc(-c2cccc(N3CCN(CCCC(=O)OC(=O)C(F)(F)F)CC3)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate?
The InChIKey is ZJBFGMXRBXXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c26-16-6-7-19-18(14-16)21(33-24(32-19)34-23(30)31)15-3-1-4-17(13-15)36-11-9-35(10-12-36)8-2-5-20(37)39-22(38)25(27,28)29/h1,3-4,6-7,13-14H,2,5,8-12H2,(H4,30,31,32,33,34).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate?
(2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate has a molecular weight of 563.97 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 87408101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).