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

C25H29FN8O — CID 16739450

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCCCN4)cc3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H29FN8O/c26-22-17-29-25(32-24(22)34-11-13-35-14-12-34)33-30-16-20-8-9-21(15-28-20)31-19-6-4-18(5-7-19)23-3-1-2-10-27-23/h4-9,15-17,23,27,31H,1-3,10-14H2,(H,29,32,33)/b30-16+
InChIKeyXEVOHTOFDRWAKJ-OKCVXOCRSA-N
MW476.56 g/mol
LogP3.85
Rot. Bonds7

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 16739450) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID16739450
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCCCN4)cc3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H29FN8O/c26-22-17-29-25(32-24(22)34-11-13-35-14-12-34)33-30-16-20-8-9-21(15-28-20)31-19-6-4-18(5-7-19)23-3-1-2-10-27-23/h4-9,15-17,23,27,31H,1-3,10-14H2,(H,29,32,33)/b30-16+
InChIKeyXEVOHTOFDRWAKJ-OKCVXOCRSA-N
XLogP3.85
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
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 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 16739450) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CCCCN4)cc3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is XEVOHTOFDRWAKJ-OKCVXOCRSA-N. The full InChI is InChI=1S/C25H29FN8O/c26-22-17-29-25(32-24(22)34-11-13-35-14-12-34)33-30-16-20-8-9-21(15-28-20)31-19-6-4-18(5-7-19)23-3-1-2-10-27-23/h4-9,15-17,23,27,31H,1-3,10-14H2,(H,29,32,33)/b30-16+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 476.56 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 16739450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).