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

C20H22Cl2N6 — CID 139427222

IUPAC(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(-c3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C20H22Cl2N6/c21-15-4-1-3-13(17(15)22)14-11-24-19(28-12-25-26-18(14)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,23H2/t16-/m1/s1
InChIKeyFHABSBUJZJQKBG-MRXNPFEDSA-N
MW417.34 g/mol
LogP4.20
Rot. Bonds2

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

(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427222) has the molecular formula C20H22Cl2N6 and a molecular weight of 417.34 g/mol. Its IUPAC name is (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427222
Molecular FormulaC20H22Cl2N6
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(-c3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C20H22Cl2N6/c21-15-4-1-3-13(17(15)22)14-11-24-19(28-12-25-26-18(14)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,23H2/t16-/m1/s1
InChIKeyFHABSBUJZJQKBG-MRXNPFEDSA-N
XLogP4.20
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427222) is (4R)-8-[8-(2,3-dichlorophenyl)-[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-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(-c3cccc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is FHABSBUJZJQKBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22Cl2N6/c21-15-4-1-3-13(17(15)22)14-11-24-19(28-12-25-26-18(14)28)27-9-7-20(8-10-27)6-2-5-16(20)23/h1,3-4,11-12,16H,2,5-10,23H2/t16-/m1/s1.
What are the key properties of (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 417.34 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).