N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine

C25H37FN8O2 — CID 174625965

IUPACN-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine
SMILESCCN(c1nc(N2CCOCC2)nc(N2CCN(c3ccc(CN)cc3)CC2)c1F)C1CNCCO1
InChIInChI=1S/C25H37FN8O2/c1-2-34(21-18-28-7-14-36-21)24-22(26)23(29-25(30-24)33-12-15-35-16-13-33)32-10-8-31(9-11-32)20-5-3-19(17-27)4-6-20/h3-6,21,28H,2,7-18,27H2,1H3
InChIKeyWIJLDBFTFHKHIN-UHFFFAOYSA-N
MW500.62 g/mol
LogP1.01
Rot. Bonds7

About N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine

N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine (PubChem CID 174625965) has the molecular formula C25H37FN8O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine.

Molecular Properties

Compound NameN-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine
PubChem CID174625965
Molecular FormulaC25H37FN8O2
Molecular Weight500.62 g/mol
Exact Mass500.30
IUPAC NameN-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine
SMILESCCN(c1nc(N2CCOCC2)nc(N2CCN(c3ccc(CN)cc3)CC2)c1F)C1CNCCO1
InChIInChI=1S/C25H37FN8O2/c1-2-34(21-18-28-7-14-36-21)24-22(26)23(29-25(30-24)33-12-15-35-16-13-33)32-10-8-31(9-11-32)20-5-3-19(17-27)4-6-20/h3-6,21,28H,2,7-18,27H2,1H3
InChIKeyWIJLDBFTFHKHIN-UHFFFAOYSA-N
XLogP1.01
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine?
The IUPAC name of N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine (CID 174625965) is N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine.
What is the SMILES notation for N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine?
The canonical SMILES for N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine is CCN(c1nc(N2CCOCC2)nc(N2CCN(c3ccc(CN)cc3)CC2)c1F)C1CNCCO1.
What is the InChIKey of N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine?
The InChIKey is WIJLDBFTFHKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN8O2/c1-2-34(21-18-28-7-14-36-21)24-22(26)23(29-25(30-24)33-12-15-35-16-13-33)32-10-8-31(9-11-32)20-5-3-19(17-27)4-6-20/h3-6,21,28H,2,7-18,27H2,1H3.
What are the key properties of N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine?
N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine has a molecular weight of 500.62 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(aminomethyl)phenyl]piperazin-1-yl]-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]-N-ethylmorpholin-2-amine is sourced from PubChem (CID 174625965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).