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

C21H22F3N5O8 — CID 44628807

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CCNCC2)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H14F3N5O.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/h1-3,20H,4-7H2,(H2,19,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySJKYGRNHTMRNSN-UHFFFAOYSA-N
MW529.43 g/mol
LogP1.14
Rot. Bonds6

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

2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 44628807) has the molecular formula C21H22F3N5O8 and a molecular weight of 529.43 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID44628807
Molecular FormulaC21H22F3N5O8
Molecular Weight529.43 g/mol
Exact Mass529.14
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CCNCC2)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H14F3N5O.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/h1-3,20H,4-7H2,(H2,19,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySJKYGRNHTMRNSN-UHFFFAOYSA-N
XLogP1.14
TPSA212.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 44628807) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is Nc1nc(N2CCNCC2)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is SJKYGRNHTMRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O.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/h1-3,20H,4-7H2,(H2,19,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 529.43 g/mol, XLogP of 1.14, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-piperazin-1-yl-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 44628807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).