5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C25H21F4N7O2 — CID 58877192

IUPAC5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(-c4ccoc4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N7O2/c26-22-14-31-24(34-23(22)36-4-7-37-8-5-36)35-32-13-19-1-2-20(12-30-19)33-21-10-17(16-3-6-38-15-16)9-18(11-21)25(27,28)29/h1-3,6,9-15,33H,4-5,7-8H2,(H,31,34,35)/b32-13+
InChIKeyBVFJNAYXEJNXQQ-JJKQSNDFSA-N
MW527.48 g/mol
LogP5.32
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877192) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877192
Molecular FormulaC25H21F4N7O2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(-c4ccoc4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N7O2/c26-22-14-31-24(34-23(22)36-4-7-37-8-5-36)35-32-13-19-1-2-20(12-30-19)33-21-10-17(16-3-6-38-15-16)9-18(11-21)25(27,28)29/h1-3,6,9-15,33H,4-5,7-8H2,(H,31,34,35)/b32-13+
InChIKeyBVFJNAYXEJNXQQ-JJKQSNDFSA-N
XLogP5.32
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.32
H-Bond Donors ≤ 52
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'}

Analyze 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

Las-38096
CID 11716665
4'-(2-furyl)-N-pyrazin-2-yl-4,5'-bipyrimidin-2'-amine
CID 11565927
4'-(2-furyl)-N-(6-methoxypyridin-3-yl)-4,5'-bipyrimidin-2'-amine
CID 11638790
4''-(2-furyl)-N-pyrimidin-5-yl-4,5''-bipyrimidin-2''-amine
CID 11659696
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
4-(furan-2-yl)-N-(2-methoxypyrimidin-5-yl)-5-pyrimidin-4-ylpyrimidin-2-amine
CID 16720105
3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
CID 59452705
2-fluoro-N-(2-phenyl-5-(pyridin-4-ylmethoxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393604
4-(furan-2-yl)-5-pyrazin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 95800102
N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123957847
N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024373
N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024374

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58877192) is 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(-c4ccoc4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is BVFJNAYXEJNXQQ-JJKQSNDFSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c26-22-14-31-24(34-23(22)36-4-7-37-8-5-36)35-32-13-19-1-2-20(12-30-19)33-21-10-17(16-3-6-38-15-16)9-18(11-21)25(27,28)29/h1-3,6,9-15,33H,4-5,7-8H2,(H,31,34,35)/b32-13+.
What are the key properties of 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 527.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-[3-(furan-3-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).