5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine

C25H36FN7O2 — CID 58320459

IUPAC5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
SMILESCc1ccc(N2CCN(c3nc(N4CCOCC4)nc(NCCN4CCOCC4)c3F)CC2)cc1
InChIInChI=1S/C25H36FN7O2/c1-20-2-4-21(5-3-20)31-8-10-32(11-9-31)24-22(26)23(27-6-7-30-12-16-34-17-13-30)28-25(29-24)33-14-18-35-19-15-33/h2-5H,6-19H2,1H3,(H,27,28,29)
InChIKeyZFNKTVVRVBBNQX-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.83
Rot. Bonds7

About 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine

5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (PubChem CID 58320459) has the molecular formula C25H36FN7O2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
PubChem CID58320459
Molecular FormulaC25H36FN7O2
Molecular Weight485.61 g/mol
Exact Mass485.29
IUPAC Name5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
SMILESCc1ccc(N2CCN(c3nc(N4CCOCC4)nc(NCCN4CCOCC4)c3F)CC2)cc1
InChIInChI=1S/C25H36FN7O2/c1-20-2-4-21(5-3-20)31-8-10-32(11-9-31)24-22(26)23(27-6-7-30-12-16-34-17-13-30)28-25(29-24)33-14-18-35-19-15-33/h2-5H,6-19H2,1H3,(H,27,28,29)
InChIKeyZFNKTVVRVBBNQX-UHFFFAOYSA-N
XLogP1.83
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (CID 58320459) is 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is Cc1ccc(N2CCN(c3nc(N4CCOCC4)nc(NCCN4CCOCC4)c3F)CC2)cc1.
What is the InChIKey of 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The InChIKey is ZFNKTVVRVBBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN7O2/c1-20-2-4-21(5-3-20)31-8-10-32(11-9-31)24-22(26)23(27-6-7-30-12-16-34-17-13-30)28-25(29-24)33-14-18-35-19-15-33/h2-5H,6-19H2,1H3,(H,27,28,29).
What are the key properties of 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine has a molecular weight of 485.61 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[4-(4-methylphenyl)piperazin-1-yl]-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 58320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).