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

C23H30Cl3N7O — CID 22667936

IUPAC2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
SMILESCOc1ccc2nc(/C=C/c3cccnc3)nc(NC3CCCCC3N=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+;;;
InChIKeyMXMZOLHARKIDOZ-CYXWJPPTSA-N
MW526.90 g/mol
LogP4.47
Rot. Bonds6

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

2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride (PubChem CID 22667936) has the molecular formula C23H30Cl3N7O and a molecular weight of 526.90 g/mol. Its IUPAC name is 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
PubChem CID22667936
Molecular FormulaC23H30Cl3N7O
Molecular Weight526.90 g/mol
Exact Mass525.16
IUPAC Name2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride
SMILESCOc1ccc2nc(/C=C/c3cccnc3)nc(NC3CCCCC3N=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+;;;
InChIKeyMXMZOLHARKIDOZ-CYXWJPPTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
The IUPAC name of 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride (CID 22667936) is 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride.
What is the SMILES notation for 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
The canonical SMILES for 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride is COc1ccc2nc(/C=C/c3cccnc3)nc(NC3CCCCC3N=C(N)N)c2c1.Cl.Cl.Cl.
What is the InChIKey of 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
The InChIKey is MXMZOLHARKIDOZ-CYXWJPPTSA-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+;;;.
What are the key properties of 2-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride?
2-[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-[2-[[6-methoxy-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride is sourced from PubChem (CID 22667936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).