tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate

C24H28N8O4 — CID 127025345

IUPACtert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate
SMILESCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N8O4/c1-24(2,3)36-23(33)27-10-7-11-35-19-12-15-17(13-18(19)34-4)28-14-29-21(15)32-22(25)30-20(31-32)16-8-5-6-9-26-16/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,27,33)(H2,25,30,31)
InChIKeyRKPPZDOAWVJYLJ-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.16
Rot. Bonds8

About tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate

tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate (PubChem CID 127025345) has the molecular formula C24H28N8O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate
PubChem CID127025345
Molecular FormulaC24H28N8O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Nametert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate
SMILESCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N8O4/c1-24(2,3)36-23(33)27-10-7-11-35-19-12-15-17(13-18(19)34-4)28-14-29-21(15)32-22(25)30-20(31-32)16-8-5-6-9-26-16/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,27,33)(H2,25,30,31)
InChIKeyRKPPZDOAWVJYLJ-UHFFFAOYSA-N
XLogP3.16
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate (CID 127025345) is tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate is COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate?
The InChIKey is RKPPZDOAWVJYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4/c1-24(2,3)36-23(33)27-10-7-11-35-19-12-15-17(13-18(19)34-4)28-14-29-21(15)32-22(25)30-20(31-32)16-8-5-6-9-26-16/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,27,33)(H2,25,30,31).
What are the key properties of tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate?
tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate is sourced from PubChem (CID 127025345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).