5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C23H22FN9O — CID 58877256

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-n4cccn4)cc3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H22FN9O/c24-21-16-26-23(30-22(21)32-10-12-34-13-11-32)31-27-15-18-2-3-19(14-25-18)29-17-4-6-20(7-5-17)33-9-1-8-28-33/h1-9,14-16,29H,10-13H2,(H,26,30,31)/b27-15+
InChIKeyYYSOYWZKXLLZGG-JFLMPSFJSA-N
MW459.49 g/mol
LogP3.22
Rot. Bonds7

About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877256) has the molecular formula C23H22FN9O and a molecular weight of 459.49 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58877256
Molecular FormulaC23H22FN9O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-n4cccn4)cc3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H22FN9O/c24-21-16-26-23(30-22(21)32-10-12-34-13-11-32)31-27-15-18-2-3-19(14-25-18)29-17-4-6-20(7-5-17)33-9-1-8-28-33/h1-9,14-16,29H,10-13H2,(H,26,30,31)/b27-15+
InChIKeyYYSOYWZKXLLZGG-JFLMPSFJSA-N
XLogP3.22
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877256) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-n4cccn4)cc3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is YYSOYWZKXLLZGG-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H22FN9O/c24-21-16-26-23(30-22(21)32-10-12-34-13-11-32)31-27-15-18-2-3-19(14-25-18)29-17-4-6-20(7-5-17)33-9-1-8-28-33/h1-9,14-16,29H,10-13H2,(H,26,30,31)/b27-15+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 459.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).