3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide

C27H23N5O3 — CID 164630672

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C27H23N5O3/c1-17-3-4-20(27(33)31-23-7-8-24-25(13-23)35-10-9-34-24)11-18(17)5-6-19-12-21(14-29-26(19)28)22-15-30-32(2)16-22/h3-4,7-8,11-16H,9-10H2,1-2H3,(H2,28,29)(H,31,33)
InChIKeyOXBINFGOPVGQPF-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.80
Rot. Bonds3

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide (PubChem CID 164630672) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
PubChem CID164630672
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C27H23N5O3/c1-17-3-4-20(27(33)31-23-7-8-24-25(13-23)35-10-9-34-24)11-18(17)5-6-19-12-21(14-29-26(19)28)22-15-30-32(2)16-22/h3-4,7-8,11-16H,9-10H2,1-2H3,(H2,28,29)(H,31,33)
InChIKeyOXBINFGOPVGQPF-UHFFFAOYSA-N
XLogP3.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide?
The IUPAC name of 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) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide?
The InChIKey is OXBINFGOPVGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-17-3-4-20(27(33)31-23-7-8-24-25(13-23)35-10-9-34-24)11-18(17)5-6-19-12-21(14-29-26(19)28)22-15-30-32(2)16-22/h3-4,7-8,11-16H,9-10H2,1-2H3,(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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide has a molecular weight of 465.51 g/mol, XLogP of 3.80, 3 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide is sourced from PubChem (CID 164630672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).