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

C21H27F4N7O2S — CID 170686778

IUPAC8-(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
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(N4CC5(CNCCC5(F)F)C4)c3n2)CC1
InChIInChI=1S/C21H27F4N7O2S/c1-35(33,34)32-6-2-14(3-7-32)28-19-27-9-13-8-15(17(22)23)29-18(16(13)30-19)31-11-20(12-31)10-26-5-4-21(20,24)25/h8-9,14,17,26H,2-7,10-12H2,1H3,(H,27,28,30)
InChIKeyIRAFAUHBOXQKKX-UHFFFAOYSA-N
MW517.55 g/mol
LogP2.23
Rot. Bonds5

About 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

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 (PubChem CID 170686778) has the molecular formula C21H27F4N7O2S and a molecular weight of 517.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID170686778
Molecular FormulaC21H27F4N7O2S
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC Name8-(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
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(N4CC5(CNCCC5(F)F)C4)c3n2)CC1
InChIInChI=1S/C21H27F4N7O2S/c1-35(33,34)32-6-2-14(3-7-32)28-19-27-9-13-8-15(17(22)23)29-18(16(13)30-19)31-11-20(12-31)10-26-5-4-21(20,24)25/h8-9,14,17,26H,2-7,10-12H2,1H3,(H,27,28,30)
InChIKeyIRAFAUHBOXQKKX-UHFFFAOYSA-N
XLogP2.23
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(N4CC5(CNCCC5(F)F)C4)c3n2)CC1.
What is the InChIKey of 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?
The InChIKey is IRAFAUHBOXQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N7O2S/c1-35(33,34)32-6-2-14(3-7-32)28-19-27-9-13-8-15(17(22)23)29-18(16(13)30-19)31-11-20(12-31)10-26-5-4-21(20,24)25/h8-9,14,17,26H,2-7,10-12H2,1H3,(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 517.55 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170686778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).