2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde

C21H27FN6O2S — CID 166876538

IUPAC2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde
SMILESCNc1cccc(Sc2ncc(N3CCC4(CC3)COCC4N)nc2N)c1C(F)C=O
InChIInChI=1S/C21H27FN6O2S/c1-25-14-3-2-4-15(18(14)13(22)10-29)31-20-19(24)27-17(9-26-20)28-7-5-21(6-8-28)12-30-11-16(21)23/h2-4,9-10,13,16,25H,5-8,11-12,23H2,1H3,(H2,24,27)
InChIKeyVDCGNUFUBBSBCF-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde

2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde (PubChem CID 166876538) has the molecular formula C21H27FN6O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde.

Molecular Properties

Compound Name2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde
PubChem CID166876538
Molecular FormulaC21H27FN6O2S
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC Name2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde
SMILESCNc1cccc(Sc2ncc(N3CCC4(CC3)COCC4N)nc2N)c1C(F)C=O
InChIInChI=1S/C21H27FN6O2S/c1-25-14-3-2-4-15(18(14)13(22)10-29)31-20-19(24)27-17(9-26-20)28-7-5-21(6-8-28)12-30-11-16(21)23/h2-4,9-10,13,16,25H,5-8,11-12,23H2,1H3,(H2,24,27)
InChIKeyVDCGNUFUBBSBCF-UHFFFAOYSA-N
XLogP2.41
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde?
The IUPAC name of 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde (CID 166876538) is 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde.
What is the SMILES notation for 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde?
The canonical SMILES for 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde is CNc1cccc(Sc2ncc(N3CCC4(CC3)COCC4N)nc2N)c1C(F)C=O.
What is the InChIKey of 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde?
The InChIKey is VDCGNUFUBBSBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2S/c1-25-14-3-2-4-15(18(14)13(22)10-29)31-20-19(24)27-17(9-26-20)28-7-5-21(6-8-28)12-30-11-16(21)23/h2-4,9-10,13,16,25H,5-8,11-12,23H2,1H3,(H2,24,27).
What are the key properties of 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde?
2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde has a molecular weight of 446.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-5-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-6-(methylamino)phenyl]-2-fluoroacetaldehyde is sourced from PubChem (CID 166876538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).