N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)

C33H33F9N8O7 — CID 162056018

IUPACN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(NC(=O)c3ccc(-n4cccc4)cc3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N8O.3C2HF3O2/c1-17-8-13-21-20(16-17)24(30-22-6-2-3-7-23(22)31-26(28)29)33-27(32-21)34-25(36)18-9-11-19(12-10-18)35-14-4-5-15-35;3*3-2(4,5)1(6)7/h4-5,8-16,22-23H,2-3,6-7H2,1H3,(H4,28,29,31)(H2,30,32,33,34,36);3*(H,6,7)
InChIKeyYZENKMJOJILVAI-UHFFFAOYSA-N
MW824.66 g/mol
LogP5.88
Rot. Bonds6

About N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)

N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 162056018) has the molecular formula C33H33F9N8O7 and a molecular weight of 824.66 g/mol. Its IUPAC name is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID162056018
Molecular FormulaC33H33F9N8O7
Molecular Weight824.66 g/mol
Exact Mass824.23
IUPAC NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(NC(=O)c3ccc(-n4cccc4)cc3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N8O.3C2HF3O2/c1-17-8-13-21-20(16-17)24(30-22-6-2-3-7-23(22)31-26(28)29)33-27(32-21)34-25(36)18-9-11-19(12-10-18)35-14-4-5-15-35;3*3-2(4,5)1(6)7/h4-5,8-16,22-23H,2-3,6-7H2,1H3,(H4,28,29,31)(H2,30,32,33,34,36);3*(H,6,7)
InChIKeyYZENKMJOJILVAI-UHFFFAOYSA-N
XLogP5.88
TPSA248.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.66
LogP ≤ 55.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid) (CID 162056018) is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(NC(=O)c3ccc(-n4cccc4)cc3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is YZENKMJOJILVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O.3C2HF3O2/c1-17-8-13-21-20(16-17)24(30-22-6-2-3-7-23(22)31-26(28)29)33-27(32-21)34-25(36)18-9-11-19(12-10-18)35-14-4-5-15-35;3*3-2(4,5)1(6)7/h4-5,8-16,22-23H,2-3,6-7H2,1H3,(H4,28,29,31)(H2,30,32,33,34,36);3*(H,6,7).
What are the key properties of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)?
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 824.66 g/mol, XLogP of 5.88, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162056018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).