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

C25H30N8O4 — CID 127025637

IUPACtert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate
SMILESCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N8O4/c1-25(2,3)37-24(34)28-11-7-8-12-36-20-13-16-18(14-19(20)35-4)29-15-30-22(16)33-23(26)31-21(32-33)17-9-5-6-10-27-17/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H,28,34)(H2,26,31,32)
InChIKeyDCCZNCXKSZEOAT-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.55
Rot. Bonds9

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

tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate (PubChem CID 127025637) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate
PubChem CID127025637
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Nametert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate
SMILESCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H30N8O4/c1-25(2,3)37-24(34)28-11-7-8-12-36-20-13-16-18(14-19(20)35-4)29-15-30-22(16)33-23(26)31-21(32-33)17-9-5-6-10-27-17/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H,28,34)(H2,26,31,32)
InChIKeyDCCZNCXKSZEOAT-UHFFFAOYSA-N
XLogP3.55
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate (CID 127025637) is tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate is COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate?
The InChIKey is DCCZNCXKSZEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-25(2,3)37-24(34)28-11-7-8-12-36-20-13-16-18(14-19(20)35-4)29-15-30-22(16)33-23(26)31-21(32-33)17-9-5-6-10-27-17/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3,(H,28,34)(H2,26,31,32).
What are the key properties of tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate?
tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate has a molecular weight of 506.57 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxybutyl]carbamate is sourced from PubChem (CID 127025637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).