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

C20H24ClN7S — CID 139427750

IUPAC(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C20H24ClN7S/c1-13-17(21)14(4-8-23-13)29-15-11-24-19(28-12-25-26-18(15)28)27-9-6-20(7-10-27)5-2-3-16(20)22/h4,8,11-12,16H,2-3,5-7,9-10,22H2,1H3/t16-/m1/s1
InChIKeyFORDWTGKWXAPCG-MRXNPFEDSA-N
MW429.98 g/mol
LogP3.73
Rot. Bonds3

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

(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427750) has the molecular formula C20H24ClN7S and a molecular weight of 429.98 g/mol. Its IUPAC name is (4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)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-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427750
Molecular FormulaC20H24ClN7S
Molecular Weight429.98 g/mol
Exact Mass429.15
IUPAC Name(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C20H24ClN7S/c1-13-17(21)14(4-8-23-13)29-15-11-24-19(28-12-25-26-18(15)28)27-9-6-20(7-10-27)5-2-3-16(20)22/h4,8,11-12,16H,2-3,5-7,9-10,22H2,1H3/t16-/m1/s1
InChIKeyFORDWTGKWXAPCG-MRXNPFEDSA-N
XLogP3.73
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)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-chloro-2-methyl-4-pyridinyl)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-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427750) is (4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)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-chloro-2-methyl-4-pyridinyl)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-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is Cc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl.
What is the InChIKey of (4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is FORDWTGKWXAPCG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24ClN7S/c1-13-17(21)14(4-8-23-13)29-15-11-24-19(28-12-25-26-18(15)28)27-9-6-20(7-10-27)5-2-3-16(20)22/h4,8,11-12,16H,2-3,5-7,9-10,22H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)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 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).