4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H20F3N5O8 — CID 44628808

IUPAC4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1nc(N2CC=NCC2)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H12F3N5O.C6H8O7/c16-15(17,18)8-2-1-3-9-10(8)11-12(24-9)13(22-14(19)21-11)23-6-4-20-5-7-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4H,5-7H2,(H2,19,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOTLBDHMCDZJNIZ-UHFFFAOYSA-N
MW527.41 g/mol
LogP1.62
Rot. Bonds6

About 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 44628808) has the molecular formula C21H20F3N5O8 and a molecular weight of 527.41 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID44628808
Molecular FormulaC21H20F3N5O8
Molecular Weight527.41 g/mol
Exact Mass527.13
IUPAC Name4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1nc(N2CC=NCC2)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H12F3N5O.C6H8O7/c16-15(17,18)8-2-1-3-9-10(8)11-12(24-9)13(22-14(19)21-11)23-6-4-20-5-7-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4H,5-7H2,(H2,19,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOTLBDHMCDZJNIZ-UHFFFAOYSA-N
XLogP1.62
TPSA212.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 44628808) is 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1nc(N2CC=NCC2)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OTLBDHMCDZJNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O.C6H8O7/c16-15(17,18)8-2-1-3-9-10(8)11-12(24-9)13(22-14(19)21-11)23-6-4-20-5-7-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4H,5-7H2,(H2,19,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 527.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 44628808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).