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

C23H25ClN6O — CID 69021916

IUPAC2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
SMILESCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCC[C@H]3N=C(N)N)c2c1
InChIInChI=1S/C23H25ClN6O/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)/b12-7+/t19-,20+/m0/s1
InChIKeyJPIMLLUHIHFWLA-PIRCGCSWSA-N
MW436.95 g/mol
LogP4.07
Rot. Bonds6

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

2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine (PubChem CID 69021916) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
PubChem CID69021916
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine
SMILESCOc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCC[C@H]3N=C(N)N)c2c1
InChIInChI=1S/C23H25ClN6O/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)/b12-7+/t19-,20+/m0/s1
InChIKeyJPIMLLUHIHFWLA-PIRCGCSWSA-N
XLogP4.07
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.07
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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Related Compounds

2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine;dihydrochloride
CID 69022621
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69022097
2-[(1S,2R)-2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 69021637
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 22667926
2-[2-[[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69026220
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxyquinazolin-4-yl]amino]cyclohexyl]guanidine;dihydrochloride
CID 22668004
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinolin-4-yl]amino]cyclohexyl]guanidine
CID 22667940
2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
CID 69022726
2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
CID 22667936
4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine
CID 69238337
N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
CID 69149852
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexyl]hydrazine
CID 69150682

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine?
The IUPAC name of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine (CID 69021916) is 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine.
What is the SMILES notation for 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine?
The canonical SMILES for 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine is COc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCC[C@H]3N=C(N)N)c2c1.
What is the InChIKey of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine?
The InChIKey is JPIMLLUHIHFWLA-PIRCGCSWSA-N. The full InChI is InChI=1S/C23H25ClN6O/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)/b12-7+/t19-,20+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine?
2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine has a molecular weight of 436.95 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclopentyl]guanidine is sourced from PubChem (CID 69021916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).