8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine

C21H28F2N6O2S — CID 170686907

IUPAC8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c(C2CC3(CNCC3(F)F)C2)n1
InChIInChI=1S/C21H28F2N6O2S/c1-13-7-14-10-25-19(27-16-3-5-29(6-4-16)32(2,30)31)28-17(14)18(26-13)15-8-20(9-15)11-24-12-21(20,22)23/h7,10,15-16,24H,3-6,8-9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyCDSKUVYERFEYHB-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.27
Rot. Bonds4

About 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine

8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 170686907) has the molecular formula C21H28F2N6O2S and a molecular weight of 466.56 g/mol. Its IUPAC name is 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID170686907
Molecular FormulaC21H28F2N6O2S
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Name8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c(C2CC3(CNCC3(F)F)C2)n1
InChIInChI=1S/C21H28F2N6O2S/c1-13-7-14-10-25-19(27-16-3-5-29(6-4-16)32(2,30)31)28-17(14)18(26-13)15-8-20(9-15)11-24-12-21(20,22)23/h7,10,15-16,24H,3-6,8-9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyCDSKUVYERFEYHB-UHFFFAOYSA-N
XLogP2.27
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 170686907) is 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine is Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c(C2CC3(CNCC3(F)F)C2)n1.
What is the InChIKey of 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is CDSKUVYERFEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O2S/c1-13-7-14-10-25-19(27-16-3-5-29(6-4-16)32(2,30)31)28-17(14)18(26-13)15-8-20(9-15)11-24-12-21(20,22)23/h7,10,15-16,24H,3-6,8-9,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine?
8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 466.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 170686907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).