(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine

C23H26ClN9S — CID 155322402

IUPAC(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine
SMILESC=N/C=C\C1=C(C)[C@@H](N)C2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC2)C1
InChIInChI=1S/C23H26ClN9S/c1-14-15(3-7-27-2)11-23(19(14)25)5-9-32(10-6-23)22-29-12-17(21-31-30-13-33(21)22)34-16-4-8-28-20(26)18(16)24/h3-4,7-8,12-13,19H,2,5-6,9-11,25H2,1H3,(H2,26,28)/b7-3-/t19-/m1/s1
InChIKeyVOGOWTNDIBSKSJ-VXJUPVOZSA-N
MW496.04 g/mol
LogP3.75
Rot. Bonds5

About (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine

(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine (PubChem CID 155322402) has the molecular formula C23H26ClN9S and a molecular weight of 496.04 g/mol. Its IUPAC name is (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine.

Molecular Properties

Compound Name(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine
PubChem CID155322402
Molecular FormulaC23H26ClN9S
Molecular Weight496.04 g/mol
Exact Mass495.17
IUPAC Name(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine
SMILESC=N/C=C\C1=C(C)[C@@H](N)C2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC2)C1
InChIInChI=1S/C23H26ClN9S/c1-14-15(3-7-27-2)11-23(19(14)25)5-9-32(10-6-23)22-29-12-17(21-31-30-13-33(21)22)34-16-4-8-28-20(26)18(16)24/h3-4,7-8,12-13,19H,2,5-6,9-11,25H2,1H3,(H2,26,28)/b7-3-/t19-/m1/s1
InChIKeyVOGOWTNDIBSKSJ-VXJUPVOZSA-N
XLogP3.75
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine?
The IUPAC name of (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine (CID 155322402) is (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine.
What is the SMILES notation for (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine?
The canonical SMILES for (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine is C=N/C=C\C1=C(C)[C@@H](N)C2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC2)C1.
What is the InChIKey of (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine?
The InChIKey is VOGOWTNDIBSKSJ-VXJUPVOZSA-N. The full InChI is InChI=1S/C23H26ClN9S/c1-14-15(3-7-27-2)11-23(19(14)25)5-9-32(10-6-23)22-29-12-17(21-31-30-13-33(21)22)34-16-4-8-28-20(26)18(16)24/h3-4,7-8,12-13,19H,2,5-6,9-11,25H2,1H3,(H2,26,28)/b7-3-/t19-/m1/s1.
What are the key properties of (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine?
(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine has a molecular weight of 496.04 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-[(Z)-2-(methylideneamino)ethenyl]-8-azaspiro[4.5]dec-2-en-4-amine is sourced from PubChem (CID 155322402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).