6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine

C25H33F2N5O3S — CID 170740020

IUPAC6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)cc(C4CC5(CCN(C6COC6)C5)C4)c3n2)CC1
InChIInChI=1S/C25H33F2N5O3S/c1-36(33,34)32-5-2-19(3-6-32)29-24-28-12-17-8-16(23(26)27)9-21(22(17)30-24)18-10-25(11-18)4-7-31(15-25)20-13-35-14-20/h8-9,12,18-20,23H,2-7,10-11,13-15H2,1H3,(H,28,29,30)
InChIKeySXTDXDBXYNXRPH-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.37
Rot. Bonds6

About 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine

6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine (PubChem CID 170740020) has the molecular formula C25H33F2N5O3S and a molecular weight of 521.63 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine
PubChem CID170740020
Molecular FormulaC25H33F2N5O3S
Molecular Weight521.63 g/mol
Exact Mass521.23
IUPAC Name6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)cc(C4CC5(CCN(C6COC6)C5)C4)c3n2)CC1
InChIInChI=1S/C25H33F2N5O3S/c1-36(33,34)32-5-2-19(3-6-32)29-24-28-12-17-8-16(23(26)27)9-21(22(17)30-24)18-10-25(11-18)4-7-31(15-25)20-13-35-14-20/h8-9,12,18-20,23H,2-7,10-11,13-15H2,1H3,(H,28,29,30)
InChIKeySXTDXDBXYNXRPH-UHFFFAOYSA-N
XLogP3.37
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine?
The IUPAC name of 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine (CID 170740020) is 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine.
What is the SMILES notation for 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine?
The canonical SMILES for 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)cc(C4CC5(CCN(C6COC6)C5)C4)c3n2)CC1.
What is the InChIKey of 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine?
The InChIKey is SXTDXDBXYNXRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5O3S/c1-36(33,34)32-5-2-19(3-6-32)29-24-28-12-17-8-16(23(26)27)9-21(22(17)30-24)18-10-25(11-18)4-7-31(15-25)20-13-35-14-20/h8-9,12,18-20,23H,2-7,10-11,13-15H2,1H3,(H,28,29,30).
What are the key properties of 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine?
6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine has a molecular weight of 521.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-8-[6-(oxetan-3-yl)-6-azaspiro[3.4]octan-2-yl]quinazolin-2-amine is sourced from PubChem (CID 170740020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).