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

C25H23ClFN9O — CID 58876711

IUPACN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(-c2ncccn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
InChIInChI=1S/C25H23ClFN9O/c1-16-11-17(23-28-5-2-6-29-23)12-20(26)22(16)33-19-4-3-18(30-13-19)14-32-35-25-31-15-21(27)24(34-25)36-7-9-37-10-8-36/h2-6,11-15,33H,7-10H2,1H3,(H,31,34,35)/b32-14+
InChIKeyRCHSXAYSIYIEQA-HIWRWHBISA-N
MW519.97 g/mol
LogP4.46
Rot. Bonds7

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

N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876711) 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-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876711
Molecular FormulaC25H23ClFN9O
Molecular Weight519.97 g/mol
Exact Mass519.17
IUPAC NameN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(-c2ncccn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
InChIInChI=1S/C25H23ClFN9O/c1-16-11-17(23-28-5-2-6-29-23)12-20(26)22(16)33-19-4-3-18(30-13-19)14-32-35-25-31-15-21(27)24(34-25)36-7-9-37-10-8-36/h2-6,11-15,33H,7-10H2,1H3,(H,31,34,35)/b32-14+
InChIKeyRCHSXAYSIYIEQA-HIWRWHBISA-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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Related Compounds

N-(2-chloro-6-methylphenyl)-1-(6-(5-(2-morpholinoethyl)pyridin-2-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-amine
CID 15949887
N-(2-chloro-6-methylphenyl)-1-(6-(4-(morpholinomethyl)pyridin-2-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-amine
CID 25110690
N-[6-(6-amino-4-chloro-3-pyridinyl)-2-(4-morpholinyl)-4-pyrimidinyl]-3-quinolinamine
CID 59507663
2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
CID 163404096
7-(3-chloro-4-morpholin-4-ylphenyl)-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 71113410
US9969749, Example 2-36
CID 130446836
2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
CID 165377500
7-(3-chloropyridin-2-yl)-2-(2-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11249602
7-(3-chloropyridin-2-yl)-2-morpholin-4-yl-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11271812
7-(3-chloropyridin-2-yl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11272605
7-(3-chloropyridin-2-yl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11319010
7-(3-chloropyridin-2-yl)-2-(ethoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11363249

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-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-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876711) is N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-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-2-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-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(-c2ncccn2)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-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is RCHSXAYSIYIEQA-HIWRWHBISA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-16-11-17(23-28-5-2-6-29-23)12-20(26)22(16)33-19-4-3-18(30-13-19)14-32-35-25-31-15-21(27)24(34-25)36-7-9-37-10-8-36/h2-6,11-15,33H,7-10H2,1H3,(H,31,34,35)/b32-14+.
What are the key properties of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-2-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-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).