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

C22H21F3N8O4 — CID 127025644

IUPAC2,2,2-trifluoroethyl 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)OCC(F)(F)F
InChIInChI=1S/C22H21F3N8O4/c1-35-16-10-15-13(9-17(16)36-8-4-7-28-21(34)37-11-22(23,24)25)19(30-12-29-15)33-20(26)31-18(32-33)14-5-2-3-6-27-14/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,28,34)(H2,26,31,32)
InChIKeyMKCDZLJKLKVBFT-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.92
Rot. Bonds9

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

2,2,2-trifluoroethyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate (PubChem CID 127025644) has the molecular formula C22H21F3N8O4 and a molecular weight of 518.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate
PubChem CID127025644
Molecular FormulaC22H21F3N8O4
Molecular Weight518.46 g/mol
Exact Mass518.16
IUPAC Name2,2,2-trifluoroethyl 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)OCC(F)(F)F
InChIInChI=1S/C22H21F3N8O4/c1-35-16-10-15-13(9-17(16)36-8-4-7-28-21(34)37-11-22(23,24)25)19(30-12-29-15)33-20(26)31-18(32-33)14-5-2-3-6-27-14/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,28,34)(H2,26,31,32)
InChIKeyMKCDZLJKLKVBFT-UHFFFAOYSA-N
XLogP2.92
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 52.92
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 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate (CID 127025644) is 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate?
The InChIKey is MKCDZLJKLKVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O4/c1-35-16-10-15-13(9-17(16)36-8-4-7-28-21(34)37-11-22(23,24)25)19(30-12-29-15)33-20(26)31-18(32-33)14-5-2-3-6-27-14/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,28,34)(H2,26,31,32).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate?
2,2,2-trifluoroethyl 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 518.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 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 127025644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).