5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C18H25F3N10O — CID 58508112

IUPAC5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNCCN1CCN(c2nc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C18H25F3N10O/c19-18(20,21)13-12(11-24-15(23)25-13)14-26-16(30-5-3-29(2-1-22)4-6-30)28-17(27-14)31-7-9-32-10-8-31/h11H,1-10,22H2,(H2,23,24,25)
InChIKeySMTGLHJHAIBYDT-UHFFFAOYSA-N
MW454.46 g/mol
LogP-0.15
Rot. Bonds5

About 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58508112) has the molecular formula C18H25F3N10O and a molecular weight of 454.46 g/mol. Its IUPAC name is 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58508112
Molecular FormulaC18H25F3N10O
Molecular Weight454.46 g/mol
Exact Mass454.22
IUPAC Name5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNCCN1CCN(c2nc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C18H25F3N10O/c19-18(20,21)13-12(11-24-15(23)25-13)14-26-16(30-5-3-29(2-1-22)4-6-30)28-17(27-14)31-7-9-32-10-8-31/h11H,1-10,22H2,(H2,23,24,25)
InChIKeySMTGLHJHAIBYDT-UHFFFAOYSA-N
XLogP-0.15
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58508112) is 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine is NCCN1CCN(c2nc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SMTGLHJHAIBYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N10O/c19-18(20,21)13-12(11-24-15(23)25-13)14-26-16(30-5-3-29(2-1-22)4-6-30)28-17(27-14)31-7-9-32-10-8-31/h11H,1-10,22H2,(H2,23,24,25).
What are the key properties of 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 454.46 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-aminoethyl)piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58508112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).