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

C22H18F3N7O3 — CID 24858169

IUPAC3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@@H]4CCCO4)ncn3)cccc2[nH]c1=O
InChIInChI=1S/C22H18F3N7O3/c23-22(24,25)15-7-6-11(20(30-15)31-16-5-2-8-34-16)13-9-17(28-10-27-13)35-14-4-1-3-12-18(14)32-19(26)21(33)29-12/h1,3-4,6-7,9-10,16H,2,5,8H2,(H2,26,32)(H,29,33)(H,30,31)/t16-/m0/s1
InChIKeyRBQDHWHGGZPTNU-INIZCTEOSA-N
MW485.43 g/mol
LogP3.72
Rot. Bonds5

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

3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 24858169) has the molecular formula C22H18F3N7O3 and a molecular weight of 485.43 g/mol. Its IUPAC name is 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID24858169
Molecular FormulaC22H18F3N7O3
Molecular Weight485.43 g/mol
Exact Mass485.14
IUPAC Name3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@@H]4CCCO4)ncn3)cccc2[nH]c1=O
InChIInChI=1S/C22H18F3N7O3/c23-22(24,25)15-7-6-11(20(30-15)31-16-5-2-8-34-16)13-9-17(28-10-27-13)35-14-4-1-3-12-18(14)32-19(26)21(33)29-12/h1,3-4,6-7,9-10,16H,2,5,8H2,(H2,26,32)(H,29,33)(H,30,31)/t16-/m0/s1
InChIKeyRBQDHWHGGZPTNU-INIZCTEOSA-N
XLogP3.72
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-Amino-5-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 10453522
3-Amino-5-((2-((2-methoxyethyl)amino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)quinoxalin-2(1H)-one
CID 24858024
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoxalin-2-amine
CID 16748213
(R)-3-Amino-5-(2-(1-methoxypropan-2-ylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11569336
(S)-3-Amino-5-(2-(1-methoxypropan-2-ylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11605493
3-Amino-5-(6-(2-((1-isobutylpiperidin-2-yl)methylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858020
3-Amino-8-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 16748214
3-Amino-5-(6-(2-(2-methoxyethylamino)-6-(trifluoromethyl)-pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858174
N-(2-(6-(3-Amino-2-oxo-1,2-dihydroquinoxalin-5-yloxy)pyrimidin-4-yl)-5-(trifluoromethyl)phenyl)picolinamide
CID 24860205
3-Amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24860206
3-amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11511709
3-Amino-5-(6-(2-amino-4-(trifluoromethyl)phenyl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11598548

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 24858169) is 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@@H]4CCCO4)ncn3)cccc2[nH]c1=O.
What is the InChIKey of 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is RBQDHWHGGZPTNU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18F3N7O3/c23-22(24,25)15-7-6-11(20(30-15)31-16-5-2-8-34-16)13-9-17(28-10-27-13)35-14-4-1-3-12-18(14)32-19(26)21(33)29-12/h1,3-4,6-7,9-10,16H,2,5,8H2,(H2,26,32)(H,29,33)(H,30,31)/t16-/m0/s1.
What are the key properties of 3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[6-[2-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 485.43 g/mol, XLogP of 3.72, 5 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-[[(2S)-oxolan-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 24858169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).