2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride

C23H30Cl3N7O — CID 69022726

IUPAC2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
SMILESCOc1ccc2nc(/C=C/c3cccnc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.Cl.Cl.Cl
InChIInChI=1S/C23H27N7O.3ClH/c1-31-16-9-10-18-17(13-16)22(28-19-6-2-3-7-20(19)29-23(24)25)30-21(27-18)11-8-15-5-4-12-26-14-15;;;/h4-5,8-14,19-20H,2-3,6-7H2,1H3,(H4,24,25,29)(H,27,28,30);3*1H/b11-8+;;;/t19-,20+;;;/m1.../s1
InChIKeyMXMZOLHARKIDOZ-AVJJVGGOSA-N
MW526.90 g/mol
LogP4.47
Rot. Bonds6

About 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride

2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride (PubChem CID 69022726) has the molecular formula C23H30Cl3N7O and a molecular weight of 526.90 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
PubChem CID69022726
Molecular FormulaC23H30Cl3N7O
Molecular Weight526.90 g/mol
Exact Mass525.16
IUPAC Name2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
SMILESCOc1ccc2nc(/C=C/c3cccnc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.Cl.Cl.Cl
InChIInChI=1S/C23H27N7O.3ClH/c1-31-16-9-10-18-17(13-16)22(28-19-6-2-3-7-20(19)29-23(24)25)30-21(27-18)11-8-15-5-4-12-26-14-15;;;/h4-5,8-14,19-20H,2-3,6-7H2,1H3,(H4,24,25,29)(H,27,28,30);3*1H/b11-8+;;;/t19-,20+;;;/m1.../s1
InChIKeyMXMZOLHARKIDOZ-AVJJVGGOSA-N
XLogP4.47
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 54.47
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'}

Analyze 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride with MolForge

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Related Compounds

Verubulin
CID 11414799
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
CP-31398
CID 9950868
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine
CID 444617
2,4-Diamino-6-(N-(3',5'-Dimethoxybenzyl)-N-Methylamino)Pyrido(2,3-D)Pyrimidine
CID 447022
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
4-N-(3-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328263
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
6-Methoxyquinazoline
CID 13126887
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
The IUPAC name of 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride (CID 69022726) is 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride.
What is the SMILES notation for 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
The canonical SMILES for 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride is COc1ccc2nc(/C=C/c3cccnc3)nc(N[C@@H]3CCCC[C@@H]3N=C(N)N)c2c1.Cl.Cl.Cl.
What is the InChIKey of 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
The InChIKey is MXMZOLHARKIDOZ-AVJJVGGOSA-N. The full InChI is InChI=1S/C23H27N7O.3ClH/c1-31-16-9-10-18-17(13-16)22(28-19-6-2-3-7-20(19)29-23(24)25)30-21(27-18)11-8-15-5-4-12-26-14-15;;;/h4-5,8-14,19-20H,2-3,6-7H2,1H3,(H4,24,25,29)(H,27,28,30);3*1H/b11-8+;;;/t19-,20+;;;/m1.../s1.
What are the key properties of 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride has a molecular weight of 526.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride is sourced from PubChem (CID 69022726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).