2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C22H23N9O2 — CID 66802869

IUPAC2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(CN4CCOCC4)nc3)n2)n1
InChIInChI=1S/C22H23N9O2/c1-30(17-5-3-2-4-6-17)22-27-18(26-21(23)28-22)19-25-20(33-29-19)15-7-8-16(24-13-15)14-31-9-11-32-12-10-31/h2-8,13H,9-12,14H2,1H3,(H2,23,26,27,28)
InChIKeyBLQWSPNXUGDUFG-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.17
Rot. Bonds6

About 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 66802869) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID66802869
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(CN4CCOCC4)nc3)n2)n1
InChIInChI=1S/C22H23N9O2/c1-30(17-5-3-2-4-6-17)22-27-18(26-21(23)28-22)19-25-20(33-29-19)15-7-8-16(24-13-15)14-31-9-11-32-12-10-31/h2-8,13H,9-12,14H2,1H3,(H2,23,26,27,28)
InChIKeyBLQWSPNXUGDUFG-UHFFFAOYSA-N
XLogP2.17
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 66802869) is 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is CN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(CN4CCOCC4)nc3)n2)n1.
What is the InChIKey of 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BLQWSPNXUGDUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2/c1-30(17-5-3-2-4-6-17)22-27-18(26-21(23)28-22)19-25-20(33-29-19)15-7-8-16(24-13-15)14-31-9-11-32-12-10-31/h2-8,13H,9-12,14H2,1H3,(H2,23,26,27,28).
What are the key properties of 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 445.49 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-6-[5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66802869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).