trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide

C21H20BrN7O — CID 151341389

IUPACtrans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C21H20BrN7O/c1-23-20(30)13-4-5-14(9-13)26-21-25-11-16-18(22)28-29(19(16)27-21)15-6-7-17-12(10-15)3-2-8-24-17/h2-3,6-8,10-11,13-14H,4-5,9H2,1H3,(H,23,30)(H,25,26,27)/t13-,14-/m1/s1
InChIKeyOKOAXHQDKOTOAK-ZIAGYGMSSA-N
MW466.34 g/mol
LogP3.45
Rot. Bonds4

About trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide

trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide (PubChem CID 151341389) has the molecular formula C21H20BrN7O and a molecular weight of 466.34 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide
PubChem CID151341389
Molecular FormulaC21H20BrN7O
Molecular Weight466.34 g/mol
Exact Mass465.09
IUPAC Nametrans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C21H20BrN7O/c1-23-20(30)13-4-5-14(9-13)26-21-25-11-16-18(22)28-29(19(16)27-21)15-6-7-17-12(10-15)3-2-8-24-17/h2-3,6-8,10-11,13-14H,4-5,9H2,1H3,(H,23,30)(H,25,26,27)/t13-,14-/m1/s1
InChIKeyOKOAXHQDKOTOAK-ZIAGYGMSSA-N
XLogP3.45
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide (CID 151341389) is trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide?
The InChIKey is OKOAXHQDKOTOAK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H20BrN7O/c1-23-20(30)13-4-5-14(9-13)26-21-25-11-16-18(22)28-29(19(16)27-21)15-6-7-17-12(10-15)3-2-8-24-17/h2-3,6-8,10-11,13-14H,4-5,9H2,1H3,(H,23,30)(H,25,26,27)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide?
trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide has a molecular weight of 466.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 151341389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).