tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid

C52H61Cl2F3N18O6 — CID 159007819

IUPACtert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C30H38ClN9O4.C20H22ClN9.C2HF3O2/c1-29(2,3)43-27(41)37-26(38-28(42)44-30(4,5)6)40-14-12-39(13-15-40)20-9-7-8-18(16-20)23-21-17-19(31)10-11-22(21)34-25(35-23)36-24(32)33;21-13-4-5-16-15(11-13)17(27-20(26-16)28-18(22)23)12-2-1-3-14(10-12)29-6-8-30(9-7-29)19(24)25;3-2(4,5)1(6)7/h7-11,16-17H,12-15H2,1-6H3,(H,37,38,41,42)(H4,32,33,34,35,36);1-5,10-11H,6-9H2,(H3,24,25)(H4,22,23,26,27,28);(H,6,7)
InChIKeyLWYNOMLNQRYILW-UHFFFAOYSA-N
MW1162.08 g/mol
LogP7.30
Rot. Bonds6

About tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 159007819) has the molecular formula C52H61Cl2F3N18O6 and a molecular weight of 1162.08 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID159007819
Molecular FormulaC52H61Cl2F3N18O6
Molecular Weight1162.08 g/mol
Exact Mass1160.44
IUPAC Nametert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C30H38ClN9O4.C20H22ClN9.C2HF3O2/c1-29(2,3)43-27(41)37-26(38-28(42)44-30(4,5)6)40-14-12-39(13-15-40)20-9-7-8-18(16-20)23-21-17-19(31)10-11-22(21)34-25(35-23)36-24(32)33;21-13-4-5-16-15(11-13)17(27-20(26-16)28-18(22)23)12-2-1-3-14(10-12)29-6-8-30(9-7-29)19(24)25;3-2(4,5)1(6)7/h7-11,16-17H,12-15H2,1-6H3,(H,37,38,41,42)(H4,32,33,34,35,36);1-5,10-11H,6-9H2,(H3,24,25)(H4,22,23,26,27,28);(H,6,7)
InChIKeyLWYNOMLNQRYILW-UHFFFAOYSA-N
XLogP7.30
TPSA357.48 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001162.08
LogP ≤ 57.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
CID 134132556
N-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
CID 134147004
1-[2-[2-[2-[4-[3-[6-Chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
CID 134155307
2-[2-[Carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
CID 134147446
2-[2-[Carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
CID 134149445
1-[2-[2-[2-[4-[3-[6-Chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]methoxy]ethoxy]ethyl]urea
CID 145992786
4-[4-[3-[6-Chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 67457854
(2,2,2-Trifluoroacetyl) 4-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]butanoate
CID 87408101
2,6-Dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
CID 87408786
tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
CID 146624827
Tert-butyl 4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[(2-fluoro-3-hydroxy-3-methylbutyl)amino]quinazolin-4-yl]piperazine-1-carboxylate
CID 146624828
Tert-butyl 4-[6-chloro-7-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethyl)pyridin-2-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146624899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 159007819) is tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is LWYNOMLNQRYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN9O4.C20H22ClN9.C2HF3O2/c1-29(2,3)43-27(41)37-26(38-28(42)44-30(4,5)6)40-14-12-39(13-15-40)20-9-7-8-18(16-20)23-21-17-19(31)10-11-22(21)34-25(35-23)36-24(32)33;21-13-4-5-16-15(11-13)17(27-20(26-16)28-18(22)23)12-2-1-3-14(10-12)29-6-8-30(9-7-29)19(24)25;3-2(4,5)1(6)7/h7-11,16-17H,12-15H2,1-6H3,(H,37,38,41,42)(H4,32,33,34,35,36);1-5,10-11H,6-9H2,(H3,24,25)(H4,22,23,26,27,28);(H,6,7).
What are the key properties of tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 1162.08 g/mol, XLogP of 7.30, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159007819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).