5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one

C30H36FN7OS — CID 164540311

IUPAC5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
SMILESCCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCCC4)CN(CC)C5=O)n3)nc1)C2
InChIInChI=1S/C30H36FN7OS/c1-3-36-15-29(16-36)17-38(18-29)20-8-9-24(32-13-20)34-28-33-14-22(31)25(35-28)23-12-21-26(40-23)30(10-6-5-7-11-30)19-37(4-2)27(21)39/h8-9,12-14H,3-7,10-11,15-19H2,1-2H3,(H,32,33,34,35)
InChIKeyAQFLVBYDPDBSIE-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.30
Rot. Bonds6

About 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one

5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one (PubChem CID 164540311) has the molecular formula C30H36FN7OS and a molecular weight of 561.73 g/mol. Its IUPAC name is 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
PubChem CID164540311
Molecular FormulaC30H36FN7OS
Molecular Weight561.73 g/mol
Exact Mass561.27
IUPAC Name5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
SMILESCCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCCC4)CN(CC)C5=O)n3)nc1)C2
InChIInChI=1S/C30H36FN7OS/c1-3-36-15-29(16-36)17-38(18-29)20-8-9-24(32-13-20)34-28-33-14-22(31)25(35-28)23-12-21-26(40-23)30(10-6-5-7-11-30)19-37(4-2)27(21)39/h8-9,12-14H,3-7,10-11,15-19H2,1-2H3,(H,32,33,34,35)
InChIKeyAQFLVBYDPDBSIE-UHFFFAOYSA-N
XLogP5.30
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The IUPAC name of 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one (CID 164540311) is 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The canonical SMILES for 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one is CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCCC4)CN(CC)C5=O)n3)nc1)C2.
What is the InChIKey of 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
The InChIKey is AQFLVBYDPDBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7OS/c1-3-36-15-29(16-36)17-38(18-29)20-8-9-24(32-13-20)34-28-33-14-22(31)25(35-28)23-12-21-26(40-23)30(10-6-5-7-11-30)19-37(4-2)27(21)39/h8-9,12-14H,3-7,10-11,15-19H2,1-2H3,(H,32,33,34,35).
What are the key properties of 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one?
5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one has a molecular weight of 561.73 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 164540311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).