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

C23H27N7O — CID 161017587

IUPAC1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
SMILES[H]/N=C(\N)N(N)[C@H]1CCCC[C@H]1c1nc(/C=C\c2ccccn2)nc2ccc(OC)cc12
InChIInChI=1S/C23H27N7O/c1-31-16-10-11-19-18(14-16)22(17-7-2-3-8-20(17)30(26)23(24)25)29-21(28-19)12-9-15-6-4-5-13-27-15/h4-6,9-14,17,20H,2-3,7-8,26H2,1H3,(H3,24,25)/b12-9-/t17-,20+/m1/s1
InChIKeyTXXUILQGPBPLGQ-IXRWAAFTSA-N
MW417.52 g/mol
LogP3.30
Rot. Bonds5

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

1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine (PubChem CID 161017587) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine.

Molecular Properties

Compound Name1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
PubChem CID161017587
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
SMILES[H]/N=C(\N)N(N)[C@H]1CCCC[C@H]1c1nc(/C=C\c2ccccn2)nc2ccc(OC)cc12
InChIInChI=1S/C23H27N7O/c1-31-16-10-11-19-18(14-16)22(17-7-2-3-8-20(17)30(26)23(24)25)29-21(28-19)12-9-15-6-4-5-13-27-15/h4-6,9-14,17,20H,2-3,7-8,26H2,1H3,(H3,24,25)/b12-9-/t17-,20+/m1/s1
InChIKeyTXXUILQGPBPLGQ-IXRWAAFTSA-N
XLogP3.30
TPSA127.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-amino-1-[(1R,2S)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine
CID 140526300
1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine;trihydrochloride
CID 140526302
1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine
CID 158932494
2,2,2-trifluoro-N-[[4-[[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]amino]cyclohexyl]methyl]acetamide
CID 22667959
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexyl]hydrazine
CID 69150682
methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate
CID 69086474
4-N-[6-methyl-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexane-1,4-diamine
CID 69239806
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-[6-methoxy-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-yl]cyclohexane-1,4-diamine
CID 69241897
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride
CID 69150766
2-[(1S,2R)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 69022097

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
The IUPAC name of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine (CID 161017587) is 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine.
What is the SMILES notation for 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
The canonical SMILES for 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine is [H]/N=C(\N)N(N)[C@H]1CCCC[C@H]1c1nc(/C=C\c2ccccn2)nc2ccc(OC)cc12.
What is the InChIKey of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
The InChIKey is TXXUILQGPBPLGQ-IXRWAAFTSA-N. The full InChI is InChI=1S/C23H27N7O/c1-31-16-10-11-19-18(14-16)22(17-7-2-3-8-20(17)30(26)23(24)25)29-21(28-19)12-9-15-6-4-5-13-27-15/h4-6,9-14,17,20H,2-3,7-8,26H2,1H3,(H3,24,25)/b12-9-/t17-,20+/m1/s1.
What are the key properties of 1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine?
1-amino-1-[(1S,2R)-2-[6-methoxy-2-[(Z)-2-pyridin-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine has a molecular weight of 417.52 g/mol, XLogP of 3.30, 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-2-ylethenyl]quinazolin-4-yl]cyclohexyl]guanidine is sourced from PubChem (CID 161017587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).