3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine

C27H26N4O — CID 89298482

IUPAC3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC/C=C\C=C(/C=C(C)C)c1cnn2ccc(Nc3ccc(Oc4ccccc4)cc3)nc12
InChIInChI=1S/C27H26N4O/c1-4-5-9-21(18-20(2)3)25-19-28-31-17-16-26(30-27(25)31)29-22-12-14-24(15-13-22)32-23-10-7-6-8-11-23/h4-19H,1-3H3,(H,29,30)/b5-4-,21-9+
InChIKeyVAYVSFWABVCMPU-DWYLBWDBSA-N
MW422.53 g/mol
LogP7.19
Rot. Bonds7

About 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine

3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 89298482) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID89298482
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC/C=C\C=C(/C=C(C)C)c1cnn2ccc(Nc3ccc(Oc4ccccc4)cc3)nc12
InChIInChI=1S/C27H26N4O/c1-4-5-9-21(18-20(2)3)25-19-28-31-17-16-26(30-27(25)31)29-22-12-14-24(15-13-22)32-23-10-7-6-8-11-23/h4-19H,1-3H3,(H,29,30)/b5-4-,21-9+
InChIKeyVAYVSFWABVCMPU-DWYLBWDBSA-N
XLogP7.19
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 89298482) is 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine is C/C=C\C=C(/C=C(C)C)c1cnn2ccc(Nc3ccc(Oc4ccccc4)cc3)nc12.
What is the InChIKey of 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is VAYVSFWABVCMPU-DWYLBWDBSA-N. The full InChI is InChI=1S/C27H26N4O/c1-4-5-9-21(18-20(2)3)25-19-28-31-17-16-26(30-27(25)31)29-22-12-14-24(15-13-22)32-23-10-7-6-8-11-23/h4-19H,1-3H3,(H,29,30)/b5-4-,21-9+.
What are the key properties of 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine?
3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 422.53 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6Z)-2-methylocta-2,4,6-trien-4-yl]-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 89298482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).