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

C18H20F3N5O3 — CID 67428690

IUPAC4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(c2nc(N)nc3c2oc2ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O.C2HF3O2/c1-20(2)10-7-8-21(9-10)15-14-13(18-16(17)19-15)11-5-3-4-6-12(11)22-14;3-2(4,5)1(6)7/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19);(H,6,7)/t10-;/m1./s1
InChIKeyASEASRKIMYKHDF-HNCPQSOCSA-N
MW411.38 g/mol
LogP2.73
Rot. Bonds2

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

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67428690) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67428690
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(c2nc(N)nc3c2oc2ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O.C2HF3O2/c1-20(2)10-7-8-21(9-10)15-14-13(18-16(17)19-15)11-5-3-4-6-12(11)22-14;3-2(4,5)1(6)7/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19);(H,6,7)/t10-;/m1./s1
InChIKeyASEASRKIMYKHDF-HNCPQSOCSA-N
XLogP2.73
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67428690) is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CCN(c2nc(N)nc3c2oc2ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ASEASRKIMYKHDF-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H19N5O.C2HF3O2/c1-20(2)10-7-8-21(9-10)15-14-13(18-16(17)19-15)11-5-3-4-6-12(11)22-14;3-2(4,5)1(6)7/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19);(H,6,7)/t10-;/m1./s1.
What are the key properties of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67428690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).