4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine

C16H19ClN8S — CID 139427450

IUPAC4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
SMILESCC1(N)CCN(c2ncc(Sc3ccnc(N)c3Cl)c3nncn23)CC1
InChIInChI=1S/C16H19ClN8S/c1-16(19)3-6-24(7-4-16)15-21-8-11(14-23-22-9-25(14)15)26-10-2-5-20-13(18)12(10)17/h2,5,8-9H,3-4,6-7,19H2,1H3,(H2,18,20)
InChIKeyHHHDICRSXSFYNK-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.22
Rot. Bonds3

About 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine

4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine (PubChem CID 139427450) has the molecular formula C16H19ClN8S and a molecular weight of 390.90 g/mol. Its IUPAC name is 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
PubChem CID139427450
Molecular FormulaC16H19ClN8S
Molecular Weight390.90 g/mol
Exact Mass390.11
IUPAC Name4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
SMILESCC1(N)CCN(c2ncc(Sc3ccnc(N)c3Cl)c3nncn23)CC1
InChIInChI=1S/C16H19ClN8S/c1-16(19)3-6-24(7-4-16)15-21-8-11(14-23-22-9-25(14)15)26-10-2-5-20-13(18)12(10)17/h2,5,8-9H,3-4,6-7,19H2,1H3,(H2,18,20)
InChIKeyHHHDICRSXSFYNK-UHFFFAOYSA-N
XLogP2.22
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine?
The IUPAC name of 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine (CID 139427450) is 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine.
What is the SMILES notation for 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine?
The canonical SMILES for 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine is CC1(N)CCN(c2ncc(Sc3ccnc(N)c3Cl)c3nncn23)CC1.
What is the InChIKey of 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine?
The InChIKey is HHHDICRSXSFYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8S/c1-16(19)3-6-24(7-4-16)15-21-8-11(14-23-22-9-25(14)15)26-10-2-5-20-13(18)12(10)17/h2,5,8-9H,3-4,6-7,19H2,1H3,(H2,18,20).
What are the key properties of 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine?
4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine has a molecular weight of 390.90 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine is sourced from PubChem (CID 139427450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).