trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

C23H24BrN7O2 — CID 151628119

IUPACtrans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C23H24BrN7O2/c1-33-10-9-26-22(32)15-4-5-16(11-15)28-23-27-13-18-20(24)30-31(21(18)29-23)17-6-7-19-14(12-17)3-2-8-25-19/h2-3,6-8,12-13,15-16H,4-5,9-11H2,1H3,(H,26,32)(H,27,28,29)/t15-,16-/m0/s1
InChIKeyQPXXRLGYRSUOAR-HOTGVXAUSA-N
MW510.40 g/mol
LogP3.47
Rot. Bonds7

About trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (PubChem CID 151628119) has the molecular formula C23H24BrN7O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
PubChem CID151628119
Molecular FormulaC23H24BrN7O2
Molecular Weight510.40 g/mol
Exact Mass509.12
IUPAC Nametrans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C23H24BrN7O2/c1-33-10-9-26-22(32)15-4-5-16(11-15)28-23-27-13-18-20(24)30-31(21(18)29-23)17-6-7-19-14(12-17)3-2-8-25-19/h2-3,6-8,12-13,15-16H,4-5,9-11H2,1H3,(H,26,32)(H,27,28,29)/t15-,16-/m0/s1
InChIKeyQPXXRLGYRSUOAR-HOTGVXAUSA-N
XLogP3.47
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (CID 151628119) is trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is COCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The InChIKey is QPXXRLGYRSUOAR-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24BrN7O2/c1-33-10-9-26-22(32)15-4-5-16(11-15)28-23-27-13-18-20(24)30-31(21(18)29-23)17-6-7-19-14(12-17)3-2-8-25-19/h2-3,6-8,12-13,15-16H,4-5,9-11H2,1H3,(H,26,32)(H,27,28,29)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide has a molecular weight of 510.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 151628119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).