6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline

C26H26FN7O — CID 54765089

IUPAC6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline
SMILESCc1cc2c(F)c(Oc3ncnc4ccc(-c5cn(C6CN(C(C)(C)C)C6)nn5)cc34)ccc2[nH]1
InChIInChI=1S/C26H26FN7O/c1-15-9-18-21(30-15)7-8-23(24(18)27)35-25-19-10-16(5-6-20(19)28-14-29-25)22-13-34(32-31-22)17-11-33(12-17)26(2,3)4/h5-10,13-14,17,30H,11-12H2,1-4H3
InChIKeyHEXNIZPQCBJLDG-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.26
Rot. Bonds4

About 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline

6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline (PubChem CID 54765089) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline.

Molecular Properties

Compound Name6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline
PubChem CID54765089
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline
SMILESCc1cc2c(F)c(Oc3ncnc4ccc(-c5cn(C6CN(C(C)(C)C)C6)nn5)cc34)ccc2[nH]1
InChIInChI=1S/C26H26FN7O/c1-15-9-18-21(30-15)7-8-23(24(18)27)35-25-19-10-16(5-6-20(19)28-14-29-25)22-13-34(32-31-22)17-11-33(12-17)26(2,3)4/h5-10,13-14,17,30H,11-12H2,1-4H3
InChIKeyHEXNIZPQCBJLDG-UHFFFAOYSA-N
XLogP5.26
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline?
The IUPAC name of 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline (CID 54765089) is 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline.
What is the SMILES notation for 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline?
The canonical SMILES for 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline is Cc1cc2c(F)c(Oc3ncnc4ccc(-c5cn(C6CN(C(C)(C)C)C6)nn5)cc34)ccc2[nH]1.
What is the InChIKey of 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline?
The InChIKey is HEXNIZPQCBJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-15-9-18-21(30-15)7-8-23(24(18)27)35-25-19-10-16(5-6-20(19)28-14-29-25)22-13-34(32-31-22)17-11-33(12-17)26(2,3)4/h5-10,13-14,17,30H,11-12H2,1-4H3.
What are the key properties of 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline?
6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline has a molecular weight of 471.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-tert-butylazetidin-3-yl)triazol-4-yl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]quinazoline is sourced from PubChem (CID 54765089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).