4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C19H21ClFN7O — CID 126467803

IUPAC4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(N/N=C\c3ccco3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C19H20FN7O.ClH/c20-14-6-8-15(9-7-14)22-17-23-18(26-21-13-16-5-4-12-28-16)25-19(24-17)27-10-2-1-3-11-27;/h4-9,12-13H,1-3,10-11H2,(H2,22,23,24,25,26);1H/b21-13-;
InChIKeyYAGPIZQYDVZNIF-GNWMQEPYSA-N
MW417.88 g/mol
LogP4.21
Rot. Bonds6

About 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 126467803) has the molecular formula C19H21ClFN7O and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID126467803
Molecular FormulaC19H21ClFN7O
Molecular Weight417.88 g/mol
Exact Mass417.15
IUPAC Name4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Nc2nc(N/N=C\c3ccco3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C19H20FN7O.ClH/c20-14-6-8-15(9-7-14)22-17-23-18(26-21-13-16-5-4-12-28-16)25-19(24-17)27-10-2-1-3-11-27;/h4-9,12-13H,1-3,10-11H2,(H2,22,23,24,25,26);1H/b21-13-;
InChIKeyYAGPIZQYDVZNIF-GNWMQEPYSA-N
XLogP4.21
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962248
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
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
4-N-phenyl-6-piperidin-1-yl-2-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 5187463
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
N-[(E)-furan-2-ylmethylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 5340113
2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 73449375
4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride
CID 136611933
2-N-(4-chlorophenyl)-4-N-(4-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584715
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 126467803) is 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is Cl.Fc1ccc(Nc2nc(N/N=C\c3ccco3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is YAGPIZQYDVZNIF-GNWMQEPYSA-N. The full InChI is InChI=1S/C19H20FN7O.ClH/c20-14-6-8-15(9-7-14)22-17-23-18(26-21-13-16-5-4-12-28-16)25-19(24-17)27-10-2-1-3-11-27;/h4-9,12-13H,1-3,10-11H2,(H2,22,23,24,25,26);1H/b21-13-;.
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 417.88 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[(Z)-furan-2-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 126467803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).