3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

C28H31F3N8O2 — CID 24858020

IUPAC3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCC(C)CN1CCCCC1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIInChI=1S/C28H31F3N8O2/c1-16(2)14-39-11-4-3-6-17(39)13-33-26-18(9-10-22(37-26)28(29,30)31)20-12-23(35-15-34-20)41-21-8-5-7-19-24(21)38-25(32)27(40)36-19/h5,7-10,12,15-17H,3-4,6,11,13-14H2,1-2H3,(H2,32,38)(H,33,37)(H,36,40)
InChIKeyXVWRWBMMOYPTHB-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.09
Rot. Bonds8

About 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 24858020) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID24858020
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCC(C)CN1CCCCC1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
InChIInChI=1S/C28H31F3N8O2/c1-16(2)14-39-11-4-3-6-17(39)13-33-26-18(9-10-22(37-26)28(29,30)31)20-12-23(35-15-34-20)41-21-8-5-7-19-24(21)38-25(32)27(40)36-19/h5,7-10,12,15-17H,3-4,6,11,13-14H2,1-2H3,(H2,32,38)(H,33,37)(H,36,40)
InChIKeyXVWRWBMMOYPTHB-UHFFFAOYSA-N
XLogP5.09
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 24858020) is 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is CC(C)CN1CCCCC1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1.
What is the InChIKey of 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is XVWRWBMMOYPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-16(2)14-39-11-4-3-6-17(39)13-33-26-18(9-10-22(37-26)28(29,30)31)20-12-23(35-15-34-20)41-21-8-5-7-19-24(21)38-25(32)27(40)36-19/h5,7-10,12,15-17H,3-4,6,11,13-14H2,1-2H3,(H2,32,38)(H,33,37)(H,36,40).
What are the key properties of 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 568.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 24858020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).