8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine

C24H30F4N6O2S — CID 170739977

IUPAC8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine
SMILESO=S(=O)(N1CCC(Nc2ncc3cc(C(F)F)cc(N4CC5(CCNC5)C4)c3n2)CC1)C1(C(F)F)CC1
InChIInChI=1S/C24H30F4N6O2S/c25-20(26)15-9-16-11-30-22(32-19(16)18(10-15)33-13-23(14-33)5-6-29-12-23)31-17-1-7-34(8-2-17)37(35,36)24(3-4-24)21(27)28/h9-11,17,20-21,29H,1-8,12-14H2,(H,30,31,32)
InChIKeyWZEZBIRAVXKKCJ-UHFFFAOYSA-N
MW542.60 g/mol
LogP3.37
Rot. Bonds7

About 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine

8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine (PubChem CID 170739977) has the molecular formula C24H30F4N6O2S and a molecular weight of 542.60 g/mol. Its IUPAC name is 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine
PubChem CID170739977
Molecular FormulaC24H30F4N6O2S
Molecular Weight542.60 g/mol
Exact Mass542.21
IUPAC Name8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine
SMILESO=S(=O)(N1CCC(Nc2ncc3cc(C(F)F)cc(N4CC5(CCNC5)C4)c3n2)CC1)C1(C(F)F)CC1
InChIInChI=1S/C24H30F4N6O2S/c25-20(26)15-9-16-11-30-22(32-19(16)18(10-15)33-13-23(14-33)5-6-29-12-23)31-17-1-7-34(8-2-17)37(35,36)24(3-4-24)21(27)28/h9-11,17,20-21,29H,1-8,12-14H2,(H,30,31,32)
InChIKeyWZEZBIRAVXKKCJ-UHFFFAOYSA-N
XLogP3.37
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine?
The IUPAC name of 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine (CID 170739977) is 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine.
What is the SMILES notation for 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine?
The canonical SMILES for 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine is O=S(=O)(N1CCC(Nc2ncc3cc(C(F)F)cc(N4CC5(CCNC5)C4)c3n2)CC1)C1(C(F)F)CC1.
What is the InChIKey of 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine?
The InChIKey is WZEZBIRAVXKKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N6O2S/c25-20(26)15-9-16-11-30-22(32-19(16)18(10-15)33-13-23(14-33)5-6-29-12-23)31-17-1-7-34(8-2-17)37(35,36)24(3-4-24)21(27)28/h9-11,17,20-21,29H,1-8,12-14H2,(H,30,31,32).
What are the key properties of 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine?
8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine has a molecular weight of 542.60 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)-N-[1-[1-(difluoromethyl)cyclopropyl]sulfonylpiperidin-4-yl]quinazolin-2-amine is sourced from PubChem (CID 170739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).