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

C27H25N5O3 — CID 164611576

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2cccc(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2C)cc(OC)c1
InChIInChI=1S/C27H25N5O3/c1-17-18(8-9-19-10-20(14-29-26(19)28)21-15-30-32(2)16-21)6-5-7-25(17)27(33)31-22-11-23(34-3)13-24(12-22)35-4/h5-7,10-16H,1-4H3,(H2,28,29)(H,31,33)
InChIKeyOCEMZICSABGEJK-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.04
Rot. Bonds5

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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide (PubChem CID 164611576) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide
PubChem CID164611576
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2cccc(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2C)cc(OC)c1
InChIInChI=1S/C27H25N5O3/c1-17-18(8-9-19-10-20(14-29-26(19)28)21-15-30-32(2)16-21)6-5-7-25(17)27(33)31-22-11-23(34-3)13-24(12-22)35-4/h5-7,10-16H,1-4H3,(H2,28,29)(H,31,33)
InChIKeyOCEMZICSABGEJK-UHFFFAOYSA-N
XLogP4.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
3-((2-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 155547382
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
CID 155561907
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164616266
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 164617289

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide (CID 164611576) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide is COc1cc(NC(=O)c2cccc(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2C)cc(OC)c1.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide?
The InChIKey is OCEMZICSABGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-17-18(8-9-19-10-20(14-29-26(19)28)21-15-30-32(2)16-21)6-5-7-25(17)27(33)31-22-11-23(34-3)13-24(12-22)35-4/h5-7,10-16H,1-4H3,(H2,28,29)(H,31,33).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide has a molecular weight of 467.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3,5-dimethoxyphenyl)-2-methylbenzamide is sourced from PubChem (CID 164611576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).