3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline

C21H26ClN8O2S- — CID 118893555

IUPAC3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline
SMILESCc1nc(N)nc(NC(C)c2cc3cc(Cl)ccc3nc2N2CCC(CNS(=O)[O-])CC2)n1
InChIInChI=1S/C21H27ClN8O2S/c1-12(25-21-27-13(2)26-20(23)29-21)17-10-15-9-16(22)3-4-18(15)28-19(17)30-7-5-14(6-8-30)11-24-33(31)32/h3-4,9-10,12,14,24H,5-8,11H2,1-2H3,(H,31,32)(H3,23,25,26,27,29)/p-1
InChIKeyRCUFWLMGSHWHFL-UHFFFAOYSA-M
MW490.01 g/mol
LogP2.74
Rot. Bonds7

About 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline

3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline (PubChem CID 118893555) has the molecular formula C21H26ClN8O2S- and a molecular weight of 490.01 g/mol. Its IUPAC name is 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline.

Molecular Properties

Compound Name3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline
PubChem CID118893555
Molecular FormulaC21H26ClN8O2S-
Molecular Weight490.01 g/mol
Exact Mass489.16
IUPAC Name3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline
SMILESCc1nc(N)nc(NC(C)c2cc3cc(Cl)ccc3nc2N2CCC(CNS(=O)[O-])CC2)n1
InChIInChI=1S/C21H27ClN8O2S/c1-12(25-21-27-13(2)26-20(23)29-21)17-10-15-9-16(22)3-4-18(15)28-19(17)30-7-5-14(6-8-30)11-24-33(31)32/h3-4,9-10,12,14,24H,5-8,11H2,1-2H3,(H,31,32)(H3,23,25,26,27,29)/p-1
InChIKeyRCUFWLMGSHWHFL-UHFFFAOYSA-M
XLogP2.74
TPSA145.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline?
The IUPAC name of 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline (CID 118893555) is 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline.
What is the SMILES notation for 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline?
The canonical SMILES for 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline is Cc1nc(N)nc(NC(C)c2cc3cc(Cl)ccc3nc2N2CCC(CNS(=O)[O-])CC2)n1.
What is the InChIKey of 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline?
The InChIKey is RCUFWLMGSHWHFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27ClN8O2S/c1-12(25-21-27-13(2)26-20(23)29-21)17-10-15-9-16(22)3-4-18(15)28-19(17)30-7-5-14(6-8-30)11-24-33(31)32/h3-4,9-10,12,14,24H,5-8,11H2,1-2H3,(H,31,32)(H3,23,25,26,27,29)/p-1.
What are the key properties of 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline?
3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline has a molecular weight of 490.01 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-6-chloro-2-[4-[(sulfinatoamino)methyl]piperidin-1-yl]quinoline is sourced from PubChem (CID 118893555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).