5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C25H24FN7OS — CID 58877146

IUPAC5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1-c1cccs1
InChIInChI=1S/C25H24FN7OS/c1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h2-7,12-16,30H,8-11H2,1H3,(H,28,31,32)/b29-15+
InChIKeyVMEFLBLQZJSRCB-WKULSOCRSA-N
MW489.58 g/mol
LogP5.07
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877146) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877146
Molecular FormulaC25H24FN7OS
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC Name5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1-c1cccs1
InChIInChI=1S/C25H24FN7OS/c1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h2-7,12-16,30H,8-11H2,1H3,(H,28,31,32)/b29-15+
InChIKeyVMEFLBLQZJSRCB-WKULSOCRSA-N
XLogP5.07
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.07
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-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Related Compounds

US11702418, Example 6-13
CID 156526653
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 70682779
N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 70687008
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 70695401
N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 52931723
US11685744, Example 40
CID 164709749
US11685744, Example 38
CID 164709784
US11603372, Example 2
CID 138682002
US11603372, Example 261
CID 138682606
US11685744, Example 42
CID 164709740
US11702418, Example 6-2
CID 156495612
5-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168289065

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58877146) is 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1-c1cccs1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is VMEFLBLQZJSRCB-WKULSOCRSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-17-13-18(6-7-21(17)23-3-2-12-35-23)30-20-5-4-19(27-14-20)15-29-32-25-28-16-22(26)24(31-25)33-8-10-34-11-9-33/h2-7,12-16,30H,8-11H2,1H3,(H,28,31,32)/b29-15+.
What are the key properties of 5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-(3-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 489.58 g/mol, XLogP of 5.07, 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-methyl-4-thiophen-2-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).