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

C20H25ClN8S — CID 139427452

IUPAC(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESCC1C[C@@H](N)C2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC2)C1
InChIInChI=1S/C20H25ClN8S/c1-12-8-15(22)20(9-12)3-6-28(7-4-20)19-25-10-14(18-27-26-11-29(18)19)30-13-2-5-24-17(23)16(13)21/h2,5,10-12,15H,3-4,6-9,22H2,1H3,(H2,23,24)/t12?,15-/m1/s1
InChIKeyDUKUXVSMPNVCJJ-WPZCJLIBSA-N
MW445.00 g/mol
LogP3.25
Rot. Bonds3

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

(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427452) has the molecular formula C20H25ClN8S and a molecular weight of 445.00 g/mol. Its IUPAC name is (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID139427452
Molecular FormulaC20H25ClN8S
Molecular Weight445.00 g/mol
Exact Mass444.16
IUPAC Name(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESCC1C[C@@H](N)C2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC2)C1
InChIInChI=1S/C20H25ClN8S/c1-12-8-15(22)20(9-12)3-6-28(7-4-20)19-25-10-14(18-27-26-11-29(18)19)30-13-2-5-24-17(23)16(13)21/h2,5,10-12,15H,3-4,6-9,22H2,1H3,(H2,23,24)/t12?,15-/m1/s1
InChIKeyDUKUXVSMPNVCJJ-WPZCJLIBSA-N
XLogP3.25
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-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-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (CID 139427452) is (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is CC1C[C@@H](N)C2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC2)C1.
What is the InChIKey of (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is DUKUXVSMPNVCJJ-WPZCJLIBSA-N. The full InChI is InChI=1S/C20H25ClN8S/c1-12-8-15(22)20(9-12)3-6-28(7-4-20)19-25-10-14(18-27-26-11-29(18)19)30-13-2-5-24-17(23)16(13)21/h2,5,10-12,15H,3-4,6-9,22H2,1H3,(H2,23,24)/t12?,15-/m1/s1.
What are the key properties of (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 445.00 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).