N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C25H23ClFN9O — CID 58876777

IUPACN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
InChIInChI=1S/C25H23ClFN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35)/b32-13+
InChIKeyDUBWWWRWQHXSIY-JJKQSNDFSA-N
MW519.97 g/mol
LogP4.46
Rot. Bonds7

About N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876777) has the molecular formula C25H23ClFN9O and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876777
Molecular FormulaC25H23ClFN9O
Molecular Weight519.97 g/mol
Exact Mass519.17
IUPAC NameN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
InChIInChI=1S/C25H23ClFN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35)/b32-13+
InChIKeyDUBWWWRWQHXSIY-JJKQSNDFSA-N
XLogP4.46
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876777) is N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.
What is the InChIKey of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is DUBWWWRWQHXSIY-JJKQSNDFSA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35)/b32-13+.
What are the key properties of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 519.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).