(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine

C20H24ClN7S — CID 139427421

IUPAC(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1cccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C20H24ClN7S/c21-17-13(22)3-1-4-14(17)29-15-11-24-19(28-12-25-26-18(15)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,22-23H2/t16-/m1/s1
InChIKeyANNPHQWSGBWPJI-MRXNPFEDSA-N
MW429.98 g/mol
LogP3.61
Rot. Bonds3

About (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427421) has the molecular formula C20H24ClN7S and a molecular weight of 429.98 g/mol. Its IUPAC name is (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427421
Molecular FormulaC20H24ClN7S
Molecular Weight429.98 g/mol
Exact Mass429.15
IUPAC Name(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1cccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C20H24ClN7S/c21-17-13(22)3-1-4-14(17)29-15-11-24-19(28-12-25-26-18(15)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,22-23H2/t16-/m1/s1
InChIKeyANNPHQWSGBWPJI-MRXNPFEDSA-N
XLogP3.61
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427421) is (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is Nc1cccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl.
What is the InChIKey of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is ANNPHQWSGBWPJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24ClN7S/c21-17-13(22)3-1-4-14(17)29-15-11-24-19(28-12-25-26-18(15)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,22-23H2/t16-/m1/s1.
What are the key properties of (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 429.98 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-(3-amino-2-chlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).