2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

C27H19N5 — CID 122643344

IUPAC2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILESC#Cc1ncccc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C27H19N5/c1-2-23-22(14-9-17-29-23)26-31-24-15-8-13-21(19-10-4-3-5-11-19)25(24)27(32-26)30-18-20-12-6-7-16-28-20/h1,3-17H,18H2,(H,30,31,32)
InChIKeyIUBJIAYGPXSXEA-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.35
Rot. Bonds5

About 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (PubChem CID 122643344) has the molecular formula C27H19N5 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
PubChem CID122643344
Molecular FormulaC27H19N5
Molecular Weight413.48 g/mol
Exact Mass413.16
IUPAC Name2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILESC#Cc1ncccc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIInChI=1S/C27H19N5/c1-2-23-22(14-9-17-29-23)26-31-24-15-8-13-21(19-10-4-3-5-11-19)25(24)27(32-26)30-18-20-12-6-7-16-28-20/h1,3-17H,18H2,(H,30,31,32)
InChIKeyIUBJIAYGPXSXEA-UHFFFAOYSA-N
XLogP5.35
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(2H-triazol-4-yl)quinazolin-4-amine
CID 157079210
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrimidine-2-carboxamide
CID 51030922
5-phenyl-4-(pyridin-2-ylmethylamino)quinazoline-2-carbaldehyde
CID 86670619
2-nitro-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 151099303
5-phenyl-2-[(E)-prop-1-enyl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 126518660
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-sulfinamide
CID 126518365
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbohydrazide
CID 67055923
6-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrazine-2-sulfonamide
CID 51029627
2-(1,1-dioxo-2H-pyrido[2,3-e][1,2,4]thiadiazin-2-ium-7-yl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 163978032
N-methyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfinamide
CID 139377274
2-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 4880961
2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
CID 88891301

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (CID 122643344) is 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is C#Cc1ncccc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.
What is the InChIKey of 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The InChIKey is IUBJIAYGPXSXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5/c1-2-23-22(14-9-17-29-23)26-31-24-15-8-13-21(19-10-4-3-5-11-19)25(24)27(32-26)30-18-20-12-6-7-16-28-20/h1,3-17H,18H2,(H,30,31,32).
What are the key properties of 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine has a molecular weight of 413.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 122643344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).