N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine

C26H29BrFN7O2 — CID 50870679

IUPACN-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESFc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H29BrFN7O2/c27-21-8-9-23(37-18-19-6-2-3-7-22(19)28)20(16-21)17-29-33-24-30-25(34-10-4-1-5-11-34)32-26(31-24)35-12-14-36-15-13-35/h2-3,6-9,16-17H,1,4-5,10-15,18H2,(H,30,31,32,33)/b29-17+
InChIKeyKMJWYIKUQYPJKJ-STBIYBPSSA-N
MW570.47 g/mol
LogP4.63
Rot. Bonds8

About N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine

N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 50870679) has the molecular formula C26H29BrFN7O2 and a molecular weight of 570.47 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID50870679
Molecular FormulaC26H29BrFN7O2
Molecular Weight570.47 g/mol
Exact Mass569.16
IUPAC NameN-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESFc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H29BrFN7O2/c27-21-8-9-23(37-18-19-6-2-3-7-22(19)28)20(16-21)17-29-33-24-30-25(34-10-4-1-5-11-34)32-26(31-24)35-12-14-36-15-13-35/h2-3,6-9,16-17H,1,4-5,10-15,18H2,(H,30,31,32,33)/b29-17+
InChIKeyKMJWYIKUQYPJKJ-STBIYBPSSA-N
XLogP4.63
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.47
LogP ≤ 54.63
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-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 5105286
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3362135
2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3257894
N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 94845113
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 46495826
N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845097
2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98095089
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3405853
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 50870526
N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 4168312
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 6026693

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 50870679) is N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine is Fc1ccccc1COc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is KMJWYIKUQYPJKJ-STBIYBPSSA-N. The full InChI is InChI=1S/C26H29BrFN7O2/c27-21-8-9-23(37-18-19-6-2-3-7-22(19)28)20(16-21)17-29-33-24-30-25(34-10-4-1-5-11-34)32-26(31-24)35-12-14-36-15-13-35/h2-3,6-9,16-17H,1,4-5,10-15,18H2,(H,30,31,32,33)/b29-17+.
What are the key properties of N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine?
N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 570.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 50870679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).