N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C23H20ClFN10O — CID 58876778

IUPACN-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4ncncn4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H20ClFN10O/c24-16-7-15(21-29-13-26-14-30-21)8-19(9-16)32-18-2-1-17(27-10-18)11-31-34-23-28-12-20(25)22(33-23)35-3-5-36-6-4-35/h1-2,7-14,32H,3-6H2,(H,28,33,34)/b31-11+
InChIKeyARPXVLSFJCBNIB-QFDQHJFZSA-N
MW506.93 g/mol
LogP3.54
Rot. Bonds7

About N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876778) has the molecular formula C23H20ClFN10O and a molecular weight of 506.93 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876778
Molecular FormulaC23H20ClFN10O
Molecular Weight506.93 g/mol
Exact Mass506.15
IUPAC NameN-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4ncncn4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H20ClFN10O/c24-16-7-15(21-29-13-26-14-30-21)8-19(9-16)32-18-2-1-17(27-10-18)11-31-34-23-28-12-20(25)22(33-23)35-3-5-36-6-4-35/h1-2,7-14,32H,3-6H2,(H,28,33,34)/b31-11+
InChIKeyARPXVLSFJCBNIB-QFDQHJFZSA-N
XLogP3.54
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876778) is N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4ncncn4)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is ARPXVLSFJCBNIB-QFDQHJFZSA-N. The full InChI is InChI=1S/C23H20ClFN10O/c24-16-7-15(21-29-13-26-14-30-21)8-19(9-16)32-18-2-1-17(27-10-18)11-31-34-23-28-12-20(25)22(33-23)35-3-5-36-6-4-35/h1-2,7-14,32H,3-6H2,(H,28,33,34)/b31-11+.
What are the key properties of N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 506.93 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-(1,3,5-triazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).