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

C23H26FN9O — CID 58876703

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cccc(C4CCNN4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H26FN9O/c24-20-15-26-23(30-22(20)33-8-10-34-11-9-33)32-28-14-18-4-5-19(13-25-18)29-17-3-1-2-16(12-17)21-6-7-27-31-21/h1-5,12-15,21,27,29,31H,6-11H2,(H,26,30,32)/b28-14+
InChIKeyVOACDIVFDTWNSU-CCVNUDIWSA-N
MW463.52 g/mol
LogP2.58
Rot. Bonds7

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876703) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58876703
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cccc(C4CCNN4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H26FN9O/c24-20-15-26-23(30-22(20)33-8-10-34-11-9-33)32-28-14-18-4-5-19(13-25-18)29-17-3-1-2-16(12-17)21-6-7-27-31-21/h1-5,12-15,21,27,29,31H,6-11H2,(H,26,30,32)/b28-14+
InChIKeyVOACDIVFDTWNSU-CCVNUDIWSA-N
XLogP2.58
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876703) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cccc(C4CCNN4)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is VOACDIVFDTWNSU-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H26FN9O/c24-20-15-26-23(30-22(20)33-8-10-34-11-9-33)32-28-14-18-4-5-19(13-25-18)29-17-3-1-2-16(12-17)21-6-7-27-31-21/h1-5,12-15,21,27,29,31H,6-11H2,(H,26,30,32)/b28-14+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 463.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 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-(3-pyrazolidin-3-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).