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

C21H28F2N6S — CID 177186241

IUPAC8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCSN1CCC(Nc2ncc3cc(C)nc(C4CC5(CNCC5(F)F)C4)c3n2)CC1
InChIInChI=1S/C21H28F2N6S/c1-13-7-14-10-25-19(27-16-3-5-29(30-2)6-4-16)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)
InChIKeyWTXDFWMMXFUGSO-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.59
Rot. Bonds4

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

8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 177186241) has the molecular formula C21H28F2N6S and a molecular weight of 434.56 g/mol. Its IUPAC name is 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID177186241
Molecular FormulaC21H28F2N6S
Molecular Weight434.56 g/mol
Exact Mass434.21
IUPAC Name8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCSN1CCC(Nc2ncc3cc(C)nc(C4CC5(CNCC5(F)F)C4)c3n2)CC1
InChIInChI=1S/C21H28F2N6S/c1-13-7-14-10-25-19(27-16-3-5-29(30-2)6-4-16)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)
InChIKeyWTXDFWMMXFUGSO-UHFFFAOYSA-N
XLogP3.59
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 170686833
N-(1-methylsulfanylpiperidin-4-yl)-8-pyrrolidin-1-ylquinazolin-2-amine
CID 170740161
4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 142289513
8-(5,5-difluoro-2,8-diazaspiro[3.5]nonan-2-yl)-6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686778
2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 142289495
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
CID 171362269
2-[[1-(fluoromethylsulfanyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 142289469
8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155572255
N,4-dicyclopropyl-5-methylpyrimidin-2-amine
CID 64919141
5-(6-methyl-1H-indazol-5-yl)-N-(1-methylsulfanylpiperidin-4-yl)-2,6-naphthyridin-3-amine
CID 172600777

Frequently Asked Questions

What is the IUPAC name of 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 177186241) is 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine is CSN1CCC(Nc2ncc3cc(C)nc(C4CC5(CNCC5(F)F)C4)c3n2)CC1.
What is the InChIKey of 8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is WTXDFWMMXFUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6S/c1-13-7-14-10-25-19(27-16-3-5-29(30-2)6-4-16)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-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine?
8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 434.56 g/mol, XLogP of 3.59, 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-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 177186241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).