4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine

C23H22FN9O — CID 2859315

IUPAC4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(NN=Cc3cn[nH]c3-c3ccccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H22FN9O/c24-18-6-8-19(9-7-18)27-21-28-22(30-23(29-21)33-10-12-34-13-11-33)32-26-15-17-14-25-31-20(17)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,25,31)(H2,27,28,29,30,32)
InChIKeyHOKWWBOEEHCTHP-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.43
Rot. Bonds7

About 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 2859315) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID2859315
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(Nc2nc(NN=Cc3cn[nH]c3-c3ccccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H22FN9O/c24-18-6-8-19(9-7-18)27-21-28-22(30-23(29-21)33-10-12-34-13-11-33)32-26-15-17-14-25-31-20(17)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,25,31)(H2,27,28,29,30,32)
InChIKeyHOKWWBOEEHCTHP-UHFFFAOYSA-N
XLogP3.43
TPSA116.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
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

4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163330789
acetic acid;2-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136611918
4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride
CID 136611933
2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978818
4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135905107
2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90486035
2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
CID 136772678
6-morpholin-4-yl-2-N,4-N-bis(4-phenylphenyl)-1,3,5-triazine-2,4-diamine
CID 10074710
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962052
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 2859315) is 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1ccc(Nc2nc(NN=Cc3cn[nH]c3-c3ccccc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is HOKWWBOEEHCTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O/c24-18-6-8-19(9-7-18)27-21-28-22(30-23(29-21)33-10-12-34-13-11-33)32-26-15-17-14-25-31-20(17)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,25,31)(H2,27,28,29,30,32).
What are the key properties of 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 459.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2859315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).