3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide

C26H23N5O2 — CID 155515039

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cc(-c3cnn(C)c3)cnc2N)c1
InChIInChI=1S/C26H23N5O2/c1-17-8-9-20(26(32)30-23-6-4-5-7-24(23)33-3)12-18(17)10-11-19-13-21(14-28-25(19)27)22-15-29-31(2)16-22/h4-9,12-16H,1-3H3,(H2,27,28)(H,30,32)
InChIKeyPTIGRVRRKMEVST-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide (PubChem CID 155515039) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
PubChem CID155515039
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cc(-c3cnn(C)c3)cnc2N)c1
InChIInChI=1S/C26H23N5O2/c1-17-8-9-20(26(32)30-23-6-4-5-7-24(23)33-3)12-18(17)10-11-19-13-21(14-28-25(19)27)22-15-29-31(2)16-22/h4-9,12-16H,1-3H3,(H2,27,28)(H,30,32)
InChIKeyPTIGRVRRKMEVST-UHFFFAOYSA-N
XLogP4.03
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide (CID 155515039) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide is COc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cc(-c3cnn(C)c3)cnc2N)c1.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
The InChIKey is PTIGRVRRKMEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-17-8-9-20(26(32)30-23-6-4-5-7-24(23)33-3)12-18(17)10-11-19-13-21(14-28-25(19)27)22-15-29-31(2)16-22/h4-9,12-16H,1-3H3,(H2,27,28)(H,30,32).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide has a molecular weight of 437.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 155515039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).