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

C27H25N5O3 — CID 164617818

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc1OC
InChIInChI=1S/C27H25N5O3/c1-17-5-6-20(27(33)31-23-9-10-24(34-3)25(13-23)35-4)11-18(17)7-8-19-12-21(14-29-26(19)28)22-15-30-32(2)16-22/h5-6,9-16H,1-4H3,(H2,28,29)(H,31,33)
InChIKeySFGPRUFDKIOGHL-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.04
Rot. Bonds5

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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide (PubChem CID 164617818) 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-(3,4-dimethoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide
PubChem CID164617818
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc1OC
InChIInChI=1S/C27H25N5O3/c1-17-5-6-20(27(33)31-23-9-10-24(34-3)25(13-23)35-4)11-18(17)7-8-19-12-21(14-29-26(19)28)22-15-30-32(2)16-22/h5-6,9-16H,1-4H3,(H2,28,29)(H,31,33)
InChIKeySFGPRUFDKIOGHL-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

6-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9357704
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-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
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
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
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 164630672
N-(2-methoxyphenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624793

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide (CID 164617818) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc1OC.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzamide?
The InChIKey is SFGPRUFDKIOGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-17-5-6-20(27(33)31-23-9-10-24(34-3)25(13-23)35-4)11-18(17)7-8-19-12-21(14-29-26(19)28)22-15-30-32(2)16-22/h5-6,9-16H,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-(3,4-dimethoxyphenyl)-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dimethoxyphenyl)-4-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-(3,4-dimethoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 164617818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).