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

C19H22ClN7S — CID 139427321

IUPAC(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3Cl)c3nncn13)CC2
InChIInChI=1S/C19H22ClN7S/c20-13-10-22-7-3-14(13)28-15-11-23-18(27-12-24-25-17(15)27)26-8-5-19(6-9-26)4-1-2-16(19)21/h3,7,10-12,16H,1-2,4-6,8-9,21H2/t16-/m1/s1
InChIKeyHXRSCZQUMVOYHR-MRXNPFEDSA-N
MW415.95 g/mol
LogP3.42
Rot. Bonds3

About (4R)-8-[8-[(3-chloro-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-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427321) has the molecular formula C19H22ClN7S and a molecular weight of 415.95 g/mol. Its IUPAC name is (4R)-8-[8-[(3-chloro-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-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427321
Molecular FormulaC19H22ClN7S
Molecular Weight415.95 g/mol
Exact Mass415.13
IUPAC Name(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3Cl)c3nncn13)CC2
InChIInChI=1S/C19H22ClN7S/c20-13-10-22-7-3-14(13)28-15-11-23-18(27-12-24-25-17(15)27)26-8-5-19(6-9-26)4-1-2-16(19)21/h3,7,10-12,16H,1-2,4-6,8-9,21H2/t16-/m1/s1
InChIKeyHXRSCZQUMVOYHR-MRXNPFEDSA-N
XLogP3.42
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-8-[8-[(3-chloro-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-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-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427321) is (4R)-8-[8-[(3-chloro-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-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-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3Cl)c3nncn13)CC2.
What is the InChIKey of (4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is HXRSCZQUMVOYHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClN7S/c20-13-10-22-7-3-14(13)28-15-11-23-18(27-12-24-25-17(15)27)26-8-5-19(6-9-26)4-1-2-16(19)21/h3,7,10-12,16H,1-2,4-6,8-9,21H2/t16-/m1/s1.
What are the key properties of (4R)-8-[8-[(3-chloro-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-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 415.95 g/mol, XLogP of 3.42, 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-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 139427321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).