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

C57H69Cl2F3N18O8 — CID 157228573

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

tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 157228573) has the molecular formula C57H69Cl2F3N18O8 and a molecular weight of 1262.20 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 157228573
• Molecular Formula: C57H69Cl2F3N18O8
• Molecular Weight: 1262.20 g/mol
• Exact Mass: 1260.49
• IUPAC Name: tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid
• SMILES: 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(\NC(=O)OC(C)(C)C)N1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
• InChI: InChI=1S/C30H38ClN9O4.C25H30ClN9O2.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;1-25(2,3)37-24(36)33-22(29)35-11-9-34(10-12-35)17-6-4-5-15(13-17)20-18-14-16(26)7-8-19(18)30-23(31-20)32-21(27)28;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);4-8,13-14H,9-12H2,1-3H3,(H2,29,33,36)(H4,27,28,30,31,32);(H,6,7)
• InChIKey: YSAPAOKIAKVZKO-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 369.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.20
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid (CID 157228573) is tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;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(\NC(=O)OC(C)(C)C)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]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is YSAPAOKIAKVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN9O4.C25H30ClN9O2.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;1-25(2,3)37-24(36)33-22(29)35-11-9-34(10-12-35)17-6-4-5-15(13-17)20-18-14-16(26)7-8-19(18)30-23(31-20)32-21(27)28;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);4-8,13-14H,9-12H2,1-3H3,(H2,29,33,36)(H4,27,28,30,31,32);(H,6,7).

What are the key properties of tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1262.20 g/mol, XLogP of 8.86, 6 rotatable bonds, 8 hydrogen bond donors, and 16 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]piperazine-1-carboximidoyl]carbamate;tert-butyl N-[[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157228573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).