N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

C22H22N8O — CID 135338462

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4cccnc4)nc3n2)c1
InChIInChI=1S/C22H22N8O/c1-16-4-2-5-17(12-16)14-24-27-19-13-20(29-8-10-31-11-9-29)30-22(25-19)26-21(28-30)18-6-3-7-23-15-18/h2-7,12-15H,8-11H2,1H3,(H,25,26,27,28)/b24-14+
InChIKeyMGMGBKJVOHXOIL-ZVHZXABRSA-N
MW414.47 g/mol
LogP2.78
Rot. Bonds5

About N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (PubChem CID 135338462) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
PubChem CID135338462
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4cccnc4)nc3n2)c1
InChIInChI=1S/C22H22N8O/c1-16-4-2-5-17(12-16)14-24-27-19-13-20(29-8-10-31-11-9-29)30-22(25-19)26-21(28-30)18-6-3-7-23-15-18/h2-7,12-15H,8-11H2,1H3,(H,25,26,27,28)/b24-14+
InChIKeyMGMGBKJVOHXOIL-ZVHZXABRSA-N
XLogP2.78
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 173486980
2-(4-methylphenyl)-N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 76814775
2-(4-bromophenyl)-N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 76814765
N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-pyridin-3-yloxypyrimidin-4-amine
CID 10194138
N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 75216468
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-amine
CID 171463185
(3-methylphenyl)methanimine;7-morpholin-4-yl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 142437689
5-methyl-2-pyridin-3-yl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 27186929
N-[(E)-(3-methylphenyl)methylideneamino]-2-phenyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 89176610
N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-phenoxypyridin-2-amine
CID 59673970
7-[4-(3-methylphenyl)piperazin-1-yl]-5-propyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53045646
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 155343221

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (CID 135338462) is N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4cccnc4)nc3n2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is MGMGBKJVOHXOIL-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H22N8O/c1-16-4-2-5-17(12-16)14-24-27-19-13-20(29-8-10-31-11-9-29)30-22(25-19)26-21(28-30)18-6-3-7-23-15-18/h2-7,12-15H,8-11H2,1H3,(H,25,26,27,28)/b24-14+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 414.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 135338462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).