4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H22F3N5O8 — CID 67428737

IUPAC4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H14F3N5O.C6H8O7/c17-16(18,19)9-2-1-3-10-11(9)12-13(25-10)14(23-15(20)22-12)24-6-7-4-8(24)5-21-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,7-8,21H,4-6H2,(H2,20,22,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t7-,8-;/m0./s1
InChIKeyZWHGPGJNZMNOSJ-WSZWBAFRSA-N
MW541.44 g/mol
LogP1.28
Rot. Bonds6

About 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 67428737) has the molecular formula C22H22F3N5O8 and a molecular weight of 541.44 g/mol. Its IUPAC name is 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID67428737
Molecular FormulaC22H22F3N5O8
Molecular Weight541.44 g/mol
Exact Mass541.14
IUPAC Name4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H14F3N5O.C6H8O7/c17-16(18,19)9-2-1-3-10-11(9)12-13(25-10)14(23-15(20)22-12)24-6-7-4-8(24)5-21-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,7-8,21H,4-6H2,(H2,20,22,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t7-,8-;/m0./s1
InChIKeyZWHGPGJNZMNOSJ-WSZWBAFRSA-N
XLogP1.28
TPSA212.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 67428737) is 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3cccc(C(F)(F)F)c3c2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZWHGPGJNZMNOSJ-WSZWBAFRSA-N. The full InChI is InChI=1S/C16H14F3N5O.C6H8O7/c17-16(18,19)9-2-1-3-10-11(9)12-13(25-10)14(23-15(20)22-12)24-6-7-4-8(24)5-21-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,7-8,21H,4-6H2,(H2,20,22,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t7-,8-;/m0./s1.
What are the key properties of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 541.44 g/mol, XLogP of 1.28, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 67428737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).