4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C25H22N4O2 — CID 71625035

IUPAC4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C25H22N4O2/c1-17(2)31-23-6-4-5-22(14-23)28-25(30)21-9-7-18(3)20(13-21)10-8-19-15-26-24-11-12-27-29(24)16-19/h4-7,9,11-17H,1-3H3,(H,28,30)
InChIKeyMFZCBEQXFXXPNC-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.48
Rot. Bonds4

About 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625035) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71625035
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C25H22N4O2/c1-17(2)31-23-6-4-5-22(14-23)28-25(30)21-9-7-18(3)20(13-21)10-8-19-15-26-24-11-12-27-29(24)16-19/h4-7,9,11-17H,1-3H3,(H,28,30)
InChIKeyMFZCBEQXFXXPNC-UHFFFAOYSA-N
XLogP4.48
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625035) is 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is MFZCBEQXFXXPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17(2)31-23-6-4-5-22(14-23)28-25(30)21-9-7-18(3)20(13-21)10-8-19-15-26-24-11-12-27-29(24)16-19/h4-7,9,11-17H,1-3H3,(H,28,30).
What are the key properties of 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 410.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).