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

C23H26N8O4 — CID 127025921

IUPACtert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate
SMILESCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)26-9-10-34-18-11-14-16(12-17(18)33-4)27-13-28-20(14)31-21(24)29-19(30-31)15-7-5-6-8-25-15/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H2,24,29,30)
InChIKeyXXFHSURYGVPBNJ-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.77
Rot. Bonds7

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

tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate (PubChem CID 127025921) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate
PubChem CID127025921
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Nametert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate
SMILESCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)26-9-10-34-18-11-14-16(12-17(18)33-4)27-13-28-20(14)31-21(24)29-19(30-31)15-7-5-6-8-25-15/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H2,24,29,30)
InChIKeyXXFHSURYGVPBNJ-UHFFFAOYSA-N
XLogP2.77
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 52.77
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-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate (CID 127025921) is tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate is COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate?
The InChIKey is XXFHSURYGVPBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)26-9-10-34-18-11-14-16(12-17(18)33-4)27-13-28-20(14)31-21(24)29-19(30-31)15-7-5-6-8-25-15/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H2,24,29,30).
What are the key properties of tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate?
tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate has a molecular weight of 478.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxyethyl]carbamate is sourced from PubChem (CID 127025921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).