4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride

C28H38Cl2N6O3 — CID 68696688

IUPAC4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCOC1CCC(NC(=O)c2nc(N[C@H]3CCCC[C@H]3/N=C(\N)c3ccco3)c3cc(C)ccc3n2)CC1.Cl.Cl
InChIInChI=1S/C28H36N6O3.2ClH/c1-17-9-14-21-20(16-17)26(34-27(32-21)28(35)30-18-10-12-19(36-2)13-11-18)33-23-7-4-3-6-22(23)31-25(29)24-8-5-15-37-24;;/h5,8-9,14-16,18-19,22-23H,3-4,6-7,10-13H2,1-2H3,(H2,29,31)(H,30,35)(H,32,33,34);2*1H/t18?,19?,22-,23+;;/m1../s1
InChIKeySYKWQVBCSBXXQD-AKWHVLBESA-N
MW577.56 g/mol
LogP5.19
Rot. Bonds7

About 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68696688) has the molecular formula C28H38Cl2N6O3 and a molecular weight of 577.56 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
PubChem CID68696688
Molecular FormulaC28H38Cl2N6O3
Molecular Weight577.56 g/mol
Exact Mass576.24
IUPAC Name4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCOC1CCC(NC(=O)c2nc(N[C@H]3CCCC[C@H]3/N=C(\N)c3ccco3)c3cc(C)ccc3n2)CC1.Cl.Cl
InChIInChI=1S/C28H36N6O3.2ClH/c1-17-9-14-21-20(16-17)26(34-27(32-21)28(35)30-18-10-12-19(36-2)13-11-18)33-23-7-4-3-6-22(23)31-25(29)24-8-5-15-37-24;;/h5,8-9,14-16,18-19,22-23H,3-4,6-7,10-13H2,1-2H3,(H2,29,31)(H,30,35)(H,32,33,34);2*1H/t18?,19?,22-,23+;;/m1../s1
InChIKeySYKWQVBCSBXXQD-AKWHVLBESA-N
XLogP5.19
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68696688) is 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride is COC1CCC(NC(=O)c2nc(N[C@H]3CCCC[C@H]3/N=C(\N)c3ccco3)c3cc(C)ccc3n2)CC1.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The InChIKey is SYKWQVBCSBXXQD-AKWHVLBESA-N. The full InChI is InChI=1S/C28H36N6O3.2ClH/c1-17-9-14-21-20(16-17)26(34-27(32-21)28(35)30-18-10-12-19(36-2)13-11-18)33-23-7-4-3-6-22(23)31-25(29)24-8-5-15-37-24;;/h5,8-9,14-16,18-19,22-23H,3-4,6-7,10-13H2,1-2H3,(H2,29,31)(H,30,35)(H,32,33,34);2*1H/t18?,19?,22-,23+;;/m1../s1.
What are the key properties of 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 577.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68696688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).