N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C27H26ClFN8O — CID 130187725

IUPACN-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cnc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c(C)c1
InChIInChI=1S/C27H26ClFN8O/c1-17-9-18(2)25(31-13-17)19-10-20(28)12-23(11-19)34-22-4-3-21(30-14-22)15-33-36-27-32-16-24(29)26(35-27)37-5-7-38-8-6-37/h3-4,9-16,34H,5-8H2,1-2H3,(H,32,35,36)/b33-15+
InChIKeyYVLXEVQLPRXZKM-ROPCREHHSA-N
MW533.01 g/mol
LogP5.37
Rot. Bonds7

About N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 130187725) has the molecular formula C27H26ClFN8O and a molecular weight of 533.01 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID130187725
Molecular FormulaC27H26ClFN8O
Molecular Weight533.01 g/mol
Exact Mass532.19
IUPAC NameN-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cnc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c(C)c1
InChIInChI=1S/C27H26ClFN8O/c1-17-9-18(2)25(31-13-17)19-10-20(28)12-23(11-19)34-22-4-3-21(30-14-22)15-33-36-27-32-16-24(29)26(35-27)37-5-7-38-8-6-37/h3-4,9-16,34H,5-8H2,1-2H3,(H,32,35,36)/b33-15+
InChIKeyYVLXEVQLPRXZKM-ROPCREHHSA-N
XLogP5.37
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 130187725) is N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cnc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c(C)c1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is YVLXEVQLPRXZKM-ROPCREHHSA-N. The full InChI is InChI=1S/C27H26ClFN8O/c1-17-9-18(2)25(31-13-17)19-10-20(28)12-23(11-19)34-22-4-3-21(30-14-22)15-33-36-27-32-16-24(29)26(35-27)37-5-7-38-8-6-37/h3-4,9-16,34H,5-8H2,1-2H3,(H,32,35,36)/b33-15+.
What are the key properties of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 533.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 130187725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).