2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride

C23H27Cl3N6O — CID 69022621

IUPAC2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
SMILESCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@@H]3CCC[C@@H]3N=C(N)N)c2c1.Cl.Cl
InChIInChI=1S/C23H25ClN6O.2ClH/c1-31-16-10-11-18-17(13-16)22(28-19-3-2-4-20(19)29-23(25)26)30-21(27-18)12-7-14-5-8-15(24)9-6-14;;/h5-13,19-20H,2-4H2,1H3,(H4,25,26,29)(H,27,28,30);2*1H/b12-7+;;/t19-,20+;;/m1../s1
InChIKeyKVGGKVXJBLHKCY-OOWGRRIBSA-N
MW509.87 g/mol
LogP4.91
Rot. Bonds6

About 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride

2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride (PubChem CID 69022621) has the molecular formula C23H27Cl3N6O and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
PubChem CID69022621
Molecular FormulaC23H27Cl3N6O
Molecular Weight509.87 g/mol
Exact Mass508.13
IUPAC Name2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
SMILESCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@@H]3CCC[C@@H]3N=C(N)N)c2c1.Cl.Cl
InChIInChI=1S/C23H25ClN6O.2ClH/c1-31-16-10-11-18-17(13-16)22(28-19-3-2-4-20(19)29-23(25)26)30-21(27-18)12-7-14-5-8-15(24)9-6-14;;/h5-13,19-20H,2-4H2,1H3,(H4,25,26,29)(H,27,28,30);2*1H/b12-7+;;/t19-,20+;;/m1../s1
InChIKeyKVGGKVXJBLHKCY-OOWGRRIBSA-N
XLogP4.91
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride?
The IUPAC name of 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride (CID 69022621) is 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride is COc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@@H]3CCC[C@@H]3N=C(N)N)c2c1.Cl.Cl.
What is the InChIKey of 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride?
The InChIKey is KVGGKVXJBLHKCY-OOWGRRIBSA-N. The full InChI is InChI=1S/C23H25ClN6O.2ClH/c1-31-16-10-11-18-17(13-16)22(28-19-3-2-4-20(19)29-23(25)26)30-21(27-18)12-7-14-5-8-15(24)9-6-14;;/h5-13,19-20H,2-4H2,1H3,(H4,25,26,29)(H,27,28,30);2*1H/b12-7+;;/t19-,20+;;/m1../s1.
What are the key properties of 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride?
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride has a molecular weight of 509.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride is sourced from PubChem (CID 69022621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).