1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C21H33FN10 — CID 21103831

IUPAC1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCC(Nc1nc(N2CC(N)CC(N)C2)nc(N2CC(N)CC(N)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H33FN10/c1-12(13-2-4-14(22)5-3-13)27-19-28-20(31-8-15(23)6-16(24)9-31)30-21(29-19)32-10-17(25)7-18(26)11-32/h2-5,12,15-18H,6-11,23-26H2,1H3,(H,27,28,29,30)
InChIKeyLTCHZOTZCCFRJL-UHFFFAOYSA-N
MW444.56 g/mol
LogP-0.09
Rot. Bonds5

About 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21103831) has the molecular formula C21H33FN10 and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21103831
Molecular FormulaC21H33FN10
Molecular Weight444.56 g/mol
Exact Mass444.29
IUPAC Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCC(Nc1nc(N2CC(N)CC(N)C2)nc(N2CC(N)CC(N)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H33FN10/c1-12(13-2-4-14(22)5-3-13)27-19-28-20(31-8-15(23)6-16(24)9-31)30-21(29-19)32-10-17(25)7-18(26)11-32/h2-5,12,15-18H,6-11,23-26H2,1H3,(H,27,28,29,30)
InChIKeyLTCHZOTZCCFRJL-UHFFFAOYSA-N
XLogP-0.09
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21103831) is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is CC(Nc1nc(N2CC(N)CC(N)C2)nc(N2CC(N)CC(N)C2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is LTCHZOTZCCFRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN10/c1-12(13-2-4-14(22)5-3-13)27-19-28-20(31-8-15(23)6-16(24)9-31)30-21(29-19)32-10-17(25)7-18(26)11-32/h2-5,12,15-18H,6-11,23-26H2,1H3,(H,27,28,29,30).
What are the key properties of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 444.56 g/mol, XLogP of -0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21103831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).