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

C23H25ClFN9O — CID 58877057

IUPACN-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNNC4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H25ClFN9O/c24-20-9-16(3-4-19(20)15-10-28-29-11-15)31-18-2-1-17(26-12-18)13-30-33-23-27-14-21(25)22(32-23)34-5-7-35-8-6-34/h1-4,9,12-15,28-29,31H,5-8,10-11H2,(H,27,32,33)/b30-13+
InChIKeyFBFYODBFTAWGAF-VVEOGCPPSA-N
MW497.97 g/mol
LogP2.88
Rot. Bonds7

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

N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877057) has the molecular formula C23H25ClFN9O and a molecular weight of 497.97 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877057
Molecular FormulaC23H25ClFN9O
Molecular Weight497.97 g/mol
Exact Mass497.19
IUPAC NameN-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNNC4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H25ClFN9O/c24-20-9-16(3-4-19(20)15-10-28-29-11-15)31-18-2-1-17(26-12-18)13-30-33-23-27-14-21(25)22(32-23)34-5-7-35-8-6-34/h1-4,9,12-15,28-29,31H,5-8,10-11H2,(H,27,32,33)/b30-13+
InChIKeyFBFYODBFTAWGAF-VVEOGCPPSA-N
XLogP2.88
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 52.88
H-Bond Donors ≤ 54
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-4-pyrazolidin-4-ylanilino)-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-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877057) is N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNNC4)c(Cl)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is FBFYODBFTAWGAF-VVEOGCPPSA-N. The full InChI is InChI=1S/C23H25ClFN9O/c24-20-9-16(3-4-19(20)15-10-28-29-11-15)31-18-2-1-17(26-12-18)13-30-33-23-27-14-21(25)22(32-23)34-5-7-35-8-6-34/h1-4,9,12-15,28-29,31H,5-8,10-11H2,(H,27,32,33)/b30-13+.
What are the key properties of N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 497.97 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-chloro-4-pyrazolidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).