(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol

C22H30N8O2 — CID 143193128

IUPAC(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol
SMILESCN(CCCC[C@H](O)CO)c1nc(Nc2cccc(N)c2)nc(Nc2cccc(N)c2)n1
InChIInChI=1S/C22H30N8O2/c1-30(11-3-2-10-19(32)14-31)22-28-20(25-17-8-4-6-15(23)12-17)27-21(29-22)26-18-9-5-7-16(24)13-18/h4-9,12-13,19,31-32H,2-3,10-11,14,23-24H2,1H3,(H2,25,26,27,28,29)/t19-/m0/s1
InChIKeyISQRBBXVSCHSNN-IBGZPJMESA-N
MW438.54 g/mol
LogP2.48
Rot. Bonds11

About (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol

(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol (PubChem CID 143193128) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol.

Molecular Properties

Compound Name(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol
PubChem CID143193128
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol
SMILESCN(CCCC[C@H](O)CO)c1nc(Nc2cccc(N)c2)nc(Nc2cccc(N)c2)n1
InChIInChI=1S/C22H30N8O2/c1-30(11-3-2-10-19(32)14-31)22-28-20(25-17-8-4-6-15(23)12-17)27-21(29-22)26-18-9-5-7-16(24)13-18/h4-9,12-13,19,31-32H,2-3,10-11,14,23-24H2,1H3,(H2,25,26,27,28,29)/t19-/m0/s1
InChIKeyISQRBBXVSCHSNN-IBGZPJMESA-N
XLogP2.48
TPSA158.47 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol?
The IUPAC name of (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol (CID 143193128) is (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol.
What is the SMILES notation for (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol?
The canonical SMILES for (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol is CN(CCCC[C@H](O)CO)c1nc(Nc2cccc(N)c2)nc(Nc2cccc(N)c2)n1.
What is the InChIKey of (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol?
The InChIKey is ISQRBBXVSCHSNN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N8O2/c1-30(11-3-2-10-19(32)14-31)22-28-20(25-17-8-4-6-15(23)12-17)27-21(29-22)26-18-9-5-7-16(24)13-18/h4-9,12-13,19,31-32H,2-3,10-11,14,23-24H2,1H3,(H2,25,26,27,28,29)/t19-/m0/s1.
What are the key properties of (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol?
(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol has a molecular weight of 438.54 g/mol, XLogP of 2.48, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol is sourced from PubChem (CID 143193128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).