methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)

C30H33F6N7O7 — CID 87968975

IUPACmethyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)[C@H](NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N7O3.2C2HF3O2/c1-15-12-13-18-17(14-15)22(30-19-10-6-7-11-20(19)31-26(27)28)33-23(29-18)24(34)32-21(25(35)36-2)16-8-4-3-5-9-16;2*3-2(4,5)1(6)7/h3-5,8-9,12-14,19-21H,6-7,10-11H2,1-2H3,(H,32,34)(H4,27,28,31)(H,29,30,33);2*(H,6,7)/t19?,20?,21-;;/m1../s1
InChIKeyHLMOYZOMYLOESY-VVNTWGFASA-N
MW717.62 g/mol
LogP3.85
Rot. Bonds7

About methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)

methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87968975) has the molecular formula C30H33F6N7O7 and a molecular weight of 717.62 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87968975
Molecular FormulaC30H33F6N7O7
Molecular Weight717.62 g/mol
Exact Mass717.23
IUPAC Namemethyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)[C@H](NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N7O3.2C2HF3O2/c1-15-12-13-18-17(14-15)22(30-19-10-6-7-11-20(19)31-26(27)28)33-23(29-18)24(34)32-21(25(35)36-2)16-8-4-3-5-9-16;2*3-2(4,5)1(6)7/h3-5,8-9,12-14,19-21H,6-7,10-11H2,1-2H3,(H,32,34)(H4,27,28,31)(H,29,30,33);2*(H,6,7)/t19?,20?,21-;;/m1../s1
InChIKeyHLMOYZOMYLOESY-VVNTWGFASA-N
XLogP3.85
TPSA232.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.62
LogP ≤ 53.85
H-Bond Donors ≤ 56
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 methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid) (CID 87968975) is methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid) is COC(=O)[C@H](NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HLMOYZOMYLOESY-VVNTWGFASA-N. The full InChI is InChI=1S/C26H31N7O3.2C2HF3O2/c1-15-12-13-18-17(14-15)22(30-19-10-6-7-11-20(19)31-26(27)28)33-23(29-18)24(34)32-21(25(35)36-2)16-8-4-3-5-9-16;2*3-2(4,5)1(6)7/h3-5,8-9,12-14,19-21H,6-7,10-11H2,1-2H3,(H,32,34)(H4,27,28,31)(H,29,30,33);2*(H,6,7)/t19?,20?,21-;;/m1../s1.
What are the key properties of methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid)?
methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87968975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).