N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride

C23H24Cl2N8O2-2 — CID 135505691

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride
SMILESC(=N/Nc1nc(OCCc2ccccn2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C23H24N8O2.2ClH/c1-2-7-20-19(6-1)17(15-25-20)16-26-30-21-27-22(31-10-13-32-14-11-31)29-23(28-21)33-12-8-18-5-3-4-9-24-18;;/h1-7,9,15-16,25H,8,10-14H2,(H,27,28,29,30);2*1H/p-2/b26-16+;;
InChIKeyRVUKSIKCQBRQBA-SZQCDHDFSA-L
MW515.41 g/mol
LogP-3.34
Rot. Bonds8

About N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride

N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride (PubChem CID 135505691) has the molecular formula C23H24Cl2N8O2-2 and a molecular weight of 515.41 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride
PubChem CID135505691
Molecular FormulaC23H24Cl2N8O2-2
Molecular Weight515.41 g/mol
Exact Mass514.14
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride
SMILESC(=N/Nc1nc(OCCc2ccccn2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C23H24N8O2.2ClH/c1-2-7-20-19(6-1)17(15-25-20)16-26-30-21-27-22(31-10-13-32-14-11-31)29-23(28-21)33-12-8-18-5-3-4-9-24-18;;/h1-7,9,15-16,25H,8,10-14H2,(H,27,28,29,30);2*1H/p-2/b26-16+;;
InChIKeyRVUKSIKCQBRQBA-SZQCDHDFSA-L
XLogP-3.34
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 5-3.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1H-indol-3-ylmethylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 136690255
4-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N,2-N-dipropyl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazine-2,4-diamine
CID 136642520
2-N-[(E)-1H-indol-3-ylmethylideneamino]-4-N-(5-methyl-2-pyridinyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 153389200
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 136843437
4-N-(2-chlorophenyl)-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 153389188
N-[(E)-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-yl]methylideneamino]naphthalen-2-amine
CID 11178549
2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
CID 135443357
ethane;N-[(E)-(3-methylphenyl)methylideneamino]-4-piperidin-1-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine
CID 143341573
4-methoxy-6-morpholin-4-yl-N-(naphthalen-1-ylmethylideneamino)-1,3,5-triazin-2-amine
CID 3099879
4-methyl-2-N-[(E)-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-yl]methylideneamino]benzene-1,2-diamine
CID 11235876
N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 172933395
N-[(3-fluorophenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 66681810

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride (CID 135505691) is N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride is C(=N/Nc1nc(OCCc2ccccn2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride?
The InChIKey is RVUKSIKCQBRQBA-SZQCDHDFSA-L. The full InChI is InChI=1S/C23H24N8O2.2ClH/c1-2-7-20-19(6-1)17(15-25-20)16-26-30-21-27-22(31-10-13-32-14-11-31)29-23(28-21)33-12-8-18-5-3-4-9-24-18;;/h1-7,9,15-16,25H,8,10-14H2,(H,27,28,29,30);2*1H/p-2/b26-16+;;.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride?
N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride has a molecular weight of 515.41 g/mol, XLogP of -3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-amine dichloride is sourced from PubChem (CID 135505691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).