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

C25H23ClFN9O — CID 58877218

IUPACN-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1-c1ccncn1
InChIInChI=1S/C25H23ClFN9O/c1-16-10-19(11-20(26)23(16)22-4-5-28-15-31-22)33-18-3-2-17(29-12-18)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+
InChIKeyKZMCELFDKYSHPV-JJKQSNDFSA-N
MW519.97 g/mol
LogP4.46
Rot. Bonds7

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

N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877218) has the molecular formula C25H23ClFN9O and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877218
Molecular FormulaC25H23ClFN9O
Molecular Weight519.97 g/mol
Exact Mass519.17
IUPAC NameN-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1-c1ccncn1
InChIInChI=1S/C25H23ClFN9O/c1-16-10-19(11-20(26)23(16)22-4-5-28-15-31-22)33-18-3-2-17(29-12-18)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+
InChIKeyKZMCELFDKYSHPV-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'}

Analyze N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(3-chloro-4-fluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494015
1-(4-Chloro-3-pyridin-3-ylphenyl)-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145955821
1-(4-Chloro-3-pyridin-4-ylphenyl)-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145959468
1-(4-Chloro-3-pyridin-2-ylphenyl)-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145973399
2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
CID 165377500
N-(3-chloro-4-methylphenyl)-2-(morpholin-4-yl)pteridin-4-amine
CID 16820943
(3-Chloro-4-methylphenyl){2-[(2-morpholin-4-ylethyl)amino]pteridin-4-yl}amine
CID 16820944
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
CID 117078614
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
4-[4-(3-Chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine
CID 11669811
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739447
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739448

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877218) is N-[(E)-[5-(3-chloro-5-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-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1-c1ccncn1.
What is the InChIKey of N-[(E)-[5-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is KZMCELFDKYSHPV-JJKQSNDFSA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-16-10-19(11-20(26)23(16)22-4-5-28-15-31-22)33-18-3-2-17(29-12-18)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-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(3-chloro-5-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-(3-chloro-5-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).