4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C20H22F3N5O4 — CID 67430694

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2oc3c(N4C[C@@H]5CCCN[C@@H]5C4)nc(N)nc3c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.C2HF3O2/c1-24-11-4-5-14-12(7-11)15-16(25-14)17(22-18(19)21-15)23-8-10-3-2-6-20-13(10)9-23;3-2(4,5)1(6)7/h4-5,7,10,13,20H,2-3,6,8-9H2,1H3,(H2,19,21,22);(H,6,7)/t10-,13+;/m0./s1
InChIKeyIIRHTCINBWXJDF-SMDQHNSPSA-N
MW453.42 g/mol
LogP2.79
Rot. Bonds2

About 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67430694) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67430694
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2oc3c(N4C[C@@H]5CCCN[C@@H]5C4)nc(N)nc3c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.C2HF3O2/c1-24-11-4-5-14-12(7-11)15-16(25-14)17(22-18(19)21-15)23-8-10-3-2-6-20-13(10)9-23;3-2(4,5)1(6)7/h4-5,7,10,13,20H,2-3,6,8-9H2,1H3,(H2,19,21,22);(H,6,7)/t10-,13+;/m0./s1
InChIKeyIIRHTCINBWXJDF-SMDQHNSPSA-N
XLogP2.79
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67430694) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc2oc3c(N4C[C@@H]5CCCN[C@@H]5C4)nc(N)nc3c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IIRHTCINBWXJDF-SMDQHNSPSA-N. The full InChI is InChI=1S/C18H21N5O2.C2HF3O2/c1-24-11-4-5-14-12(7-11)15-16(25-14)17(22-18(19)21-15)23-8-10-3-2-6-20-13(10)9-23;3-2(4,5)1(6)7/h4-5,7,10,13,20H,2-3,6,8-9H2,1H3,(H2,19,21,22);(H,6,7)/t10-,13+;/m0./s1.
What are the key properties of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67430694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).