2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C27H31FN6O2S — CID 166168481

IUPAC2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCNC5)CC4)c(=O)c3c2)c1C#N
InChIInChI=1S/C27H31FN6O2S/c1-3-33(2)37-32-24-7-5-22(28)25(21(24)15-29)36-19-4-6-23-20(14-19)26(35)34(17-31-23)18-8-10-27(11-9-18)12-13-30-16-27/h4-7,14,17-18,30,32H,3,8-13,16H2,1-2H3
InChIKeyNPAYWYMPLMBTNJ-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.22
Rot. Bonds7

About 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 166168481) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
PubChem CID166168481
Molecular FormulaC27H31FN6O2S
Molecular Weight522.65 g/mol
Exact Mass522.22
IUPAC Name2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCNC5)CC4)c(=O)c3c2)c1C#N
InChIInChI=1S/C27H31FN6O2S/c1-3-33(2)37-32-24-7-5-22(28)25(21(24)15-29)36-19-4-6-23-20(14-19)26(35)34(17-31-23)18-8-10-27(11-9-18)12-13-30-16-27/h4-7,14,17-18,30,32H,3,8-13,16H2,1-2H3
InChIKeyNPAYWYMPLMBTNJ-UHFFFAOYSA-N
XLogP5.22
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 166168481) is 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCNC5)CC4)c(=O)c3c2)c1C#N.
What is the InChIKey of 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The InChIKey is NPAYWYMPLMBTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-3-33(2)37-32-24-7-5-22(28)25(21(24)15-29)36-19-4-6-23-20(14-19)26(35)34(17-31-23)18-8-10-27(11-9-18)12-13-30-16-27/h4-7,14,17-18,30,32H,3,8-13,16H2,1-2H3.
What are the key properties of 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 522.65 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 166168481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).