1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine

C27H29N7O — CID 158932494

IUPAC1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine
SMILES[H]/N=C(\N)N(CCN)CC(c1ccccc1)c1nc(C=Cc2ccccn2)nc2ccc(OC)cc12
InChIInChI=1S/C27H29N7O/c1-35-21-11-12-24-22(17-21)26(33-25(32-24)13-10-20-9-5-6-15-31-20)23(19-7-3-2-4-8-19)18-34(16-14-28)27(29)30/h2-13,15,17,23H,14,16,18,28H2,1H3,(H3,29,30)
InChIKeyJJFXNDFMOPHCFI-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.49
Rot. Bonds9

About 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine

1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine (PubChem CID 158932494) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine
PubChem CID158932494
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine
SMILES[H]/N=C(\N)N(CCN)CC(c1ccccc1)c1nc(C=Cc2ccccn2)nc2ccc(OC)cc12
InChIInChI=1S/C27H29N7O/c1-35-21-11-12-24-22(17-21)26(33-25(32-24)13-10-20-9-5-6-15-31-20)23(19-7-3-2-4-8-19)18-34(16-14-28)27(29)30/h2-13,15,17,23H,14,16,18,28H2,1H3,(H3,29,30)
InChIKeyJJFXNDFMOPHCFI-UHFFFAOYSA-N
XLogP3.49
TPSA127.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.49
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 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine?
The IUPAC name of 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine (CID 158932494) is 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine?
The canonical SMILES for 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine is [H]/N=C(\N)N(CCN)CC(c1ccccc1)c1nc(C=Cc2ccccn2)nc2ccc(OC)cc12.
What is the InChIKey of 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine?
The InChIKey is JJFXNDFMOPHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-35-21-11-12-24-22(17-21)26(33-25(32-24)13-10-20-9-5-6-15-31-20)23(19-7-3-2-4-8-19)18-34(16-14-28)27(29)30/h2-13,15,17,23H,14,16,18,28H2,1H3,(H3,29,30).
What are the key properties of 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine?
1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine has a molecular weight of 467.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-[2-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-2-phenylethyl]guanidine is sourced from PubChem (CID 158932494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).