8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H16Cl2F3N5O3 — CID 67429283

IUPAC8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)c(Cl)c23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15Cl2N5O.C2HF3O2/c1-19-7-4-5-22(6-7)14-13-12(20-15(18)21-14)10-9(23-13)3-2-8(16)11(10)17;3-2(4,5)1(6)7/h2-3,7,19H,4-6H2,1H3,(H2,18,20,21);(H,6,7)/t7-;/m1./s1
InChIKeyVPOYEWBLOCBFRY-OGFXRTJISA-N
MW466.25 g/mol
LogP3.70
Rot. Bonds2

About 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67429283) has the molecular formula C17H16Cl2F3N5O3 and a molecular weight of 466.25 g/mol. Its IUPAC name is 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67429283
Molecular FormulaC17H16Cl2F3N5O3
Molecular Weight466.25 g/mol
Exact Mass465.06
IUPAC Name8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)c(Cl)c23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15Cl2N5O.C2HF3O2/c1-19-7-4-5-22(6-7)14-13-12(20-15(18)21-14)10-9(23-13)3-2-8(16)11(10)17;3-2(4,5)1(6)7/h2-3,7,19H,4-6H2,1H3,(H2,18,20,21);(H,6,7)/t7-;/m1./s1
InChIKeyVPOYEWBLOCBFRY-OGFXRTJISA-N
XLogP3.70
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.25
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67429283) is 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)c(Cl)c23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VPOYEWBLOCBFRY-OGFXRTJISA-N. The full InChI is InChI=1S/C15H15Cl2N5O.C2HF3O2/c1-19-7-4-5-22(6-7)14-13-12(20-15(18)21-14)10-9(23-13)3-2-8(16)11(10)17;3-2(4,5)1(6)7/h2-3,7,19H,4-6H2,1H3,(H2,18,20,21);(H,6,7)/t7-;/m1./s1.
What are the key properties of 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 466.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67429283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).