N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C21H22BrFN6O — CID 126071252

IUPACN-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrFN6O/c1-14-10-16(15(2)29(14)18-5-3-4-17(22)11-18)12-25-27-21-24-13-19(23)20(26-21)28-6-8-30-9-7-28/h3-5,10-13H,6-9H2,1-2H3,(H,24,26,27)/b25-12+
InChIKeyQNGSNBQSDUICMZ-BRJLIKDPSA-N
MW473.35 g/mol
LogP4.07
Rot. Bonds5

About N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 126071252) has the molecular formula C21H22BrFN6O and a molecular weight of 473.35 g/mol. Its IUPAC name is N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID126071252
Molecular FormulaC21H22BrFN6O
Molecular Weight473.35 g/mol
Exact Mass472.10
IUPAC NameN-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrFN6O/c1-14-10-16(15(2)29(14)18-5-3-4-17(22)11-18)12-25-27-21-24-13-19(23)20(26-21)28-6-8-30-9-7-28/h3-5,10-13H,6-9H2,1-2H3,(H,24,26,27)/b25-12+
InChIKeyQNGSNBQSDUICMZ-BRJLIKDPSA-N
XLogP4.07
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 3111583
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 126001855
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 5188555
2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 136633987
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135627830
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 91690968
3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine
CID 143430933
3-[3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58877270
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 126071252) is N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is QNGSNBQSDUICMZ-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H22BrFN6O/c1-14-10-16(15(2)29(14)18-5-3-4-17(22)11-18)12-25-27-21-24-13-19(23)20(26-21)28-6-8-30-9-7-28/h3-5,10-13H,6-9H2,1-2H3,(H,24,26,27)/b25-12+.
What are the key properties of N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 473.35 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 126071252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).