1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C24H22F3N7O — CID 58506764

IUPAC1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1ccc(-c2nn([C@H]3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H22F3N7O/c25-24(26,27)16-3-1-2-14(10-16)11-19(35)33-9-8-18(12-33)34-23-20(22(29)30-13-31-23)21(32-34)15-4-6-17(28)7-5-15/h1-7,10,13,18H,8-9,11-12,28H2,(H2,29,30,31)/t18-/m0/s1
InChIKeySCHFVAMIDCRHLB-SFHVURJKSA-N
MW481.48 g/mol
LogP3.69
Rot. Bonds4

About 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58506764) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58506764
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1ccc(-c2nn([C@H]3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H22F3N7O/c25-24(26,27)16-3-1-2-14(10-16)11-19(35)33-9-8-18(12-33)34-23-20(22(29)30-13-31-23)21(32-34)15-4-6-17(28)7-5-15/h1-7,10,13,18H,8-9,11-12,28H2,(H2,29,30,31)/t18-/m0/s1
InChIKeySCHFVAMIDCRHLB-SFHVURJKSA-N
XLogP3.69
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58506764) is 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Nc1ccc(-c2nn([C@H]3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SCHFVAMIDCRHLB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F3N7O/c25-24(26,27)16-3-1-2-14(10-16)11-19(35)33-9-8-18(12-33)34-23-20(22(29)30-13-31-23)21(32-34)15-4-6-17(28)7-5-15/h1-7,10,13,18H,8-9,11-12,28H2,(H2,29,30,31)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 481.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58506764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).