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

C21H27ClN8S — CID 139427727

IUPAC(4R)-8-[8-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCN(C)c1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C21H27ClN8S/c1-28(2)19-17(22)14(5-9-24-19)31-15-12-25-20(30-13-26-27-18(15)30)29-10-7-21(8-11-29)6-3-4-16(21)23/h5,9,12-13,16H,3-4,6-8,10-11,23H2,1-2H3/t16-/m1/s1
InChIKeyAKKLKWAYGDVKIP-MRXNPFEDSA-N
MW459.02 g/mol
LogP3.49
Rot. Bonds4

About (4R)-8-[8-[[3-chloro-2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427727) has the molecular formula C21H27ClN8S and a molecular weight of 459.02 g/mol. Its IUPAC name is (4R)-8-[8-[[3-chloro-2-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427727
Molecular FormulaC21H27ClN8S
Molecular Weight459.02 g/mol
Exact Mass458.18
IUPAC Name(4R)-8-[8-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCN(C)c1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C21H27ClN8S/c1-28(2)19-17(22)14(5-9-24-19)31-15-12-25-20(30-13-26-27-18(15)30)29-10-7-21(8-11-29)6-3-4-16(21)23/h5,9,12-13,16H,3-4,6-8,10-11,23H2,1-2H3/t16-/m1/s1
InChIKeyAKKLKWAYGDVKIP-MRXNPFEDSA-N
XLogP3.49
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-8-[8-[[3-chloro-2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427727) is (4R)-8-[8-[[3-chloro-2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is CN(C)c1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl.
What is the InChIKey of (4R)-8-[8-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is AKKLKWAYGDVKIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27ClN8S/c1-28(2)19-17(22)14(5-9-24-19)31-15-12-25-20(30-13-26-27-18(15)30)29-10-7-21(8-11-29)6-3-4-16(21)23/h5,9,12-13,16H,3-4,6-8,10-11,23H2,1-2H3/t16-/m1/s1.
What are the key properties of (4R)-8-[8-[[3-chloro-2-(dimethylamino)-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-(dimethylamino)-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 459.02 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[[3-chloro-2-(dimethylamino)-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 139427727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).