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

C44H33N11 — CID 157079210

IUPAC2-ethynyl-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(2H-triazol-4-yl)quinazolin-4-amine
SMILESC#Cc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.c1ccc(-c2cccc3nc(-c4cn[nH]n4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C22H17N7.C22H16N4/c1-2-7-15(8-3-1)17-10-6-11-18-20(17)22(24-13-16-9-4-5-12-23-16)27-21(26-18)19-14-25-29-28-19;1-2-20-25-19-13-8-12-18(16-9-4-3-5-10-16)21(19)22(26-20)24-15-17-11-6-7-14-23-17/h1-12,14H,13H2,(H,24,26,27)(H,25,28,29);1,3-14H,15H2,(H,24,25,26)
InChIKeyADIGUIBCQBYZKF-UHFFFAOYSA-N
MW715.83 g/mol
LogP8.37
Rot. Bonds9

About 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

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 (PubChem CID 157079210) has the molecular formula C44H33N11 and a molecular weight of 715.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-ethynyl-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(2H-triazol-4-yl)quinazolin-4-amine
PubChem CID157079210
Molecular FormulaC44H33N11
Molecular Weight715.83 g/mol
Exact Mass715.29
IUPAC Name2-ethynyl-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(2H-triazol-4-yl)quinazolin-4-amine
SMILESC#Cc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.c1ccc(-c2cccc3nc(-c4cn[nH]n4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C22H17N7.C22H16N4/c1-2-7-15(8-3-1)17-10-6-11-18-20(17)22(24-13-16-9-4-5-12-23-16)27-21(26-18)19-14-25-29-28-19;1-2-20-25-19-13-8-12-18(16-9-4-3-5-10-16)21(19)22(26-20)24-15-17-11-6-7-14-23-17/h1-12,14H,13H2,(H,24,26,27)(H,25,28,29);1,3-14H,15H2,(H,24,25,26)
InChIKeyADIGUIBCQBYZKF-UHFFFAOYSA-N
XLogP8.37
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 122643344
6-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrazine-2-sulfonamide
CID 51029627
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrimidine-2-carboxamide
CID 51030922
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-phenyl-4-(pyridin-2-ylmethylamino)quinazoline-2-carbaldehyde
CID 86670619
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbohydrazide
CID 67055923
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-sulfinamide
CID 126518365
N-methyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfinamide
CID 139377274
2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanamide
CID 51030081
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
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-ethynyl-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(2H-triazol-4-yl)quinazolin-4-amine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1.c1ccc(-c2cccc3nc(-c4cn[nH]n4)nc(NCc4ccccn4)c23)cc1.
What is the InChIKey of 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?
The InChIKey is ADIGUIBCQBYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7.C22H16N4/c1-2-7-15(8-3-1)17-10-6-11-18-20(17)22(24-13-16-9-4-5-12-23-16)27-21(26-18)19-14-25-29-28-19;1-2-20-25-19-13-8-12-18(16-9-4-3-5-10-16)21(19)22(26-20)24-15-17-11-6-7-14-23-17/h1-12,14H,13H2,(H,24,26,27)(H,25,28,29);1,3-14H,15H2,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 715.83 g/mol, XLogP of 8.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157079210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).