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

C23H30Cl3N7O — CID 140526302

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

1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride (PubChem CID 140526302) has the molecular formula C23H30Cl3N7O and a molecular weight of 526.90 g/mol. Its IUPAC name is 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride.

Molecular Properties

• Compound Name: 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride
• PubChem CID: 140526302
• Molecular Formula: C23H30Cl3N7O
• Molecular Weight: 526.90 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride
• SMILES: Cl.Cl.Cl.[H]/N=C(\N)N(N)[C@H]1CCCC[C@H]1c1nc(/C=C\c2cccnc2)nc2ccc(OC)cc12
• InChI: InChI=1S/C23H27N7O.3ClH/c1-31-16-9-10-19-18(13-16)22(17-6-2-3-7-20(17)30(26)23(24)25)29-21(28-19)11-8-15-5-4-12-27-14-15;;;/h4-5,8-14,17,20H,2-3,6-7,26H2,1H3,(H3,24,25);3*1H/b11-8-;;;/t17-,20+;;;/m1.../s1
• InChIKey: PFMLKZTUFFFJOS-CTDVMGDCSA-N
• XLogP: 4.56
• TPSA: 127.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride?

The IUPAC name of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride (CID 140526302) is 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride.

What is the SMILES notation for 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride?

The canonical SMILES for 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)N(N)[C@H]1CCCC[C@H]1c1nc(/C=C\c2cccnc2)nc2ccc(OC)cc12.

What is the InChIKey of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride?

The InChIKey is PFMLKZTUFFFJOS-CTDVMGDCSA-N. The full InChI is InChI=1S/C23H27N7O.3ClH/c1-31-16-9-10-19-18(13-16)22(17-6-2-3-7-20(17)30(26)23(24)25)29-21(28-19)11-8-15-5-4-12-27-14-15;;;/h4-5,8-14,17,20H,2-3,6-7,26H2,1H3,(H3,24,25);3*1H/b11-8-;;;/t17-,20+;;;/m1.../s1.

What are the key properties of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride?

1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride has a molecular weight of 526.90 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride is sourced from PubChem (CID 140526302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).