5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C22H26F3N5O2 — CID 167887065

IUPAC5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCc1c[nH]c2ncnc(NC[C@@H]3CN(C)C[C@H]3c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5.C2HF3O2/c1-3-14-9-21-19-18(14)20(24-13-23-19)22-10-16-11-25(2)12-17(16)15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-9,13,16-17H,3,10-12H2,1-2H3,(H2,21,22,23,24);(H,6,7)/t16-,17+;/m1./s1
InChIKeyCZSWXDCMNBQSLW-PPPUBMIESA-N
MW449.48 g/mol
LogP3.91
Rot. Bonds5

About 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167887065) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID167887065
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCc1c[nH]c2ncnc(NC[C@@H]3CN(C)C[C@H]3c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5.C2HF3O2/c1-3-14-9-21-19-18(14)20(24-13-23-19)22-10-16-11-25(2)12-17(16)15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-9,13,16-17H,3,10-12H2,1-2H3,(H2,21,22,23,24);(H,6,7)/t16-,17+;/m1./s1
InChIKeyCZSWXDCMNBQSLW-PPPUBMIESA-N
XLogP3.91
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 167887065) is 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is CCc1c[nH]c2ncnc(NC[C@@H]3CN(C)C[C@H]3c3ccccc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CZSWXDCMNBQSLW-PPPUBMIESA-N. The full InChI is InChI=1S/C20H25N5.C2HF3O2/c1-3-14-9-21-19-18(14)20(24-13-23-19)22-10-16-11-25(2)12-17(16)15-7-5-4-6-8-15;3-2(4,5)1(6)7/h4-9,13,16-17H,3,10-12H2,1-2H3,(H2,21,22,23,24);(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 449.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167887065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).