(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal

C23H27N7O3 — CID 146327493

IUPAC(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal
SMILESCOc1cccc2c(-c3cn(C/C(C=O)=C/C=C\N(C)C(C)C4(O)CC4)nn3)nc(N)nc12
InChIInChI=1S/C23H27N7O3/c1-15(23(32)9-10-23)29(2)11-5-6-16(14-31)12-30-13-18(27-28-30)20-17-7-4-8-19(33-3)21(17)26-22(24)25-20/h4-8,11,13-15,32H,9-10,12H2,1-3H3,(H2,24,25,26)/b11-5-,16-6-
InChIKeyUDFNXLNACYZIBB-SZAYPXIASA-N
MW449.52 g/mol
LogP1.96
Rot. Bonds9

About (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal

(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal (PubChem CID 146327493) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal
PubChem CID146327493
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal
SMILESCOc1cccc2c(-c3cn(C/C(C=O)=C/C=C\N(C)C(C)C4(O)CC4)nn3)nc(N)nc12
InChIInChI=1S/C23H27N7O3/c1-15(23(32)9-10-23)29(2)11-5-6-16(14-31)12-30-13-18(27-28-30)20-17-7-4-8-19(33-3)21(17)26-22(24)25-20/h4-8,11,13-15,32H,9-10,12H2,1-3H3,(H2,24,25,26)/b11-5-,16-6-
InChIKeyUDFNXLNACYZIBB-SZAYPXIASA-N
XLogP1.96
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal with MolForge

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Related Compounds

3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one
CID 146327496
8-methoxy-4-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]quinazolin-2-amine
CID 135382318
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(1-methoxypropan-2-yl)pyridin-2-one
CID 146327501
8-methoxy-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]quinazolin-2-amine;oxolane
CID 142468444
4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
CID 159766753
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 146327370
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(2S)-3-hydroxy-3-methylhexan-2-yl]pyridin-2-one
CID 146327290
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]pyridin-2-one
CID 146327389
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid
CID 169085458
(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol
CID 146423025
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
CID 175404091
3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one
CID 146327381

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal?
The IUPAC name of (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal (CID 146327493) is (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal?
The canonical SMILES for (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal is COc1cccc2c(-c3cn(C/C(C=O)=C/C=C\N(C)C(C)C4(O)CC4)nn3)nc(N)nc12.
What is the InChIKey of (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal?
The InChIKey is UDFNXLNACYZIBB-SZAYPXIASA-N. The full InChI is InChI=1S/C23H27N7O3/c1-15(23(32)9-10-23)29(2)11-5-6-16(14-31)12-30-13-18(27-28-30)20-17-7-4-8-19(33-3)21(17)26-22(24)25-20/h4-8,11,13-15,32H,9-10,12H2,1-3H3,(H2,24,25,26)/b11-5-,16-6-.
What are the key properties of (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal?
(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal has a molecular weight of 449.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal is sourced from PubChem (CID 146327493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).