4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride

C26H44Cl3N7O — CID 68698671

IUPAC4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride
SMILESCc1ccc2nc(C(=O)NCC(C)(C)C)nc(N[C@H]3CCCC[C@H]3/N=C(/N)CCN(C)C)c2c1.Cl.Cl.Cl
InChIInChI=1S/C26H41N7O.3ClH/c1-17-11-12-19-18(15-17)23(32-24(30-19)25(34)28-16-26(2,3)4)31-21-10-8-7-9-20(21)29-22(27)13-14-33(5)6;;;/h11-12,15,20-21H,7-10,13-14,16H2,1-6H3,(H2,27,29)(H,28,34)(H,30,31,32);3*1H/t20-,21+;;;/m1.../s1
InChIKeyOSLWESRYGGBECM-ZWKKEICBSA-N
MW577.05 g/mol
LogP5.01
Rot. Bonds8

About 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride

4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride (PubChem CID 68698671) has the molecular formula C26H44Cl3N7O and a molecular weight of 577.05 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride
PubChem CID68698671
Molecular FormulaC26H44Cl3N7O
Molecular Weight577.05 g/mol
Exact Mass575.27
IUPAC Name4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride
SMILESCc1ccc2nc(C(=O)NCC(C)(C)C)nc(N[C@H]3CCCC[C@H]3/N=C(/N)CCN(C)C)c2c1.Cl.Cl.Cl
InChIInChI=1S/C26H41N7O.3ClH/c1-17-11-12-19-18(15-17)23(32-24(30-19)25(34)28-16-26(2,3)4)31-21-10-8-7-9-20(21)29-22(27)13-14-33(5)6;;;/h11-12,15,20-21H,7-10,13-14,16H2,1-6H3,(H2,27,29)(H,28,34)(H,30,31,32);3*1H/t20-,21+;;;/m1.../s1
InChIKeyOSLWESRYGGBECM-ZWKKEICBSA-N
XLogP5.01
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride (CID 68698671) is 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride is Cc1ccc2nc(C(=O)NCC(C)(C)C)nc(N[C@H]3CCCC[C@H]3/N=C(/N)CCN(C)C)c2c1.Cl.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride?
The InChIKey is OSLWESRYGGBECM-ZWKKEICBSA-N. The full InChI is InChI=1S/C26H41N7O.3ClH/c1-17-11-12-19-18(15-17)23(32-24(30-19)25(34)28-16-26(2,3)4)31-21-10-8-7-9-20(21)29-22(27)13-14-33(5)6;;;/h11-12,15,20-21H,7-10,13-14,16H2,1-6H3,(H2,27,29)(H,28,34)(H,30,31,32);3*1H/t20-,21+;;;/m1.../s1.
What are the key properties of 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride?
4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride has a molecular weight of 577.05 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride is sourced from PubChem (CID 68698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).